4-[(1-Pyrrolidinylsulfonyl)methyl]aniline - ≥98% , CAS No.334981-10-1

CAS: 334981-10-1 Cat. No.: P160376 Molecular Weight: 240.32 EC Number: 608-876-1 PubChem CID: 11184058

GRADE & PURITY ≥98%

Synonyms

{4-[(pyrrolidin-1-ylsulfonyl)methyl]phenyl}amine | 4-(pyrrolidine-1-sulfonylmethyl)aniline, AldrichCPR | BCP10970 | MFCD00017116 | VNSKHALYBQZMFW-UHFFFAOYSA-N | XPO6784Z20 | 4-[(Pyrrolidine-1-sulfonyl)methyl]aniline | UNII-2EU666P9ND | STK313116 | 4-(Pyrr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

{4-[(pyrrolidin-1-ylsulfonyl)methyl]phenyl}amine | 4-(pyrrolidine-1-sulfonylmethyl)aniline, AldrichCPR | BCP10970 | MFCD00017116 | VNSKHALYBQZMFW-UHFFFAOYSA-N | XPO6784Z20 | 4-[(Pyrrolidine-1-sulfonyl)methyl]aniline | UNII-2EU666P9ND | STK313116 | 4-(Pyrr

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197258
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197258
• Canonical Smiles: C1CCN(C1)S(=O)(=O)CC2=CC=C(C=C2)N
• IUPAC Name: 4-(pyrrolidin-1-ylsulfonylmethyl)aniline
• InChIKey: VNSKHALYBQZMFW-UHFFFAOYSA-N
• INCHI: 1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
• Isomeric SMILES: C1CCN(C1)S(=O)(=O)CC2=CC=C(C=C2)N
• PubChem CID: 11184058
• Molecular Weight: 240.32
• Reaxy-Rn: 8769686

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Organosulfonamides Organic sulfonamides Sulfonyls Pyrrolidines Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Organic sulfonic acid amide - Organosulfonic acid amide - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Slightly soluble in Toluene
• Melt Point(°C): 178 °C
• Molecular Weight: 240.320 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 240.093 Da
• Monoisotopic Mass: 240.093 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1