tert-Butyl 4-(4-nitrophenylsulfonamido)piperidine-1-carboxylate , CAS No.1233952-63-0

CAS: 1233952-63-0 Cat. No.: T931465 Molecular Weight: 385.44 PubChem CID: 53255594

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(CC1)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: tert-butyl 4-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
• InChIKey: PNSMHZALGSMBRI-UHFFFAOYSA-N
• INCHI: 1S/C16H23N3O6S/c1-16(2,3)25-15(20)18-10-8-12(9-11-18)17-26(23,24)14-6-4-13(5-7-14)19(21)22/h4-7,12,17H,8-11H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(CC1)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 53255594
• Molecular Weight: 385.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Piperidinecarboxylic acids Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Organosulfonamides Aminosulfonyl compounds Carbamate esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Nitrobenzene - Piperidinecarboxylic acid - Benzenesulfonyl group - Nitroaromatic compound - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbamic acid ester - Aminosulfonyl compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic salt - Organic oxygen compound - Organopnictogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

• Molecular Weight: 385.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 385.131 Da
• Monoisotopic Mass: 385.131 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 603.000
• 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