Deltasonamide 2 , CAS No.2088485-34-9

CAS: 2088485-34-9 Cat. No.: D1228463 PubChem CID: 135222708

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

CNC1=NC=CC(=N1)CN(C2CCC(CC2)N)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N(CC4=CC=C(C=C4)Cl)C5CCCC5

IUPAC Name

4-N-(4-aminocyclohexyl)-1-N-[(4-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[[2-(methylamino)pyrimidin-4-yl]methyl]benzene-1,4-disulfonamide

InChIKey

ZLDUVUWIYLENNC-UHFFFAOYSA-N

INCHI

1S/C30H39ClN6O4S2/c1-33-30-34-19-18-25(35-30)21-37(27-12-10-24(32)11-13-27)43(40,41)29-16-14-28(15-17-29)42(38,39)36(26-4-2-3-5-26)20-22-6-8-23(31)9-7-22/h6-9,14-19,24,26-27H,2-5,10-13,20-21,32H2,1H3,(H,33,34,35)

Isomeric SMILES

CNC1=NC=CC(=N1)CN(C2CCC(CC2)N)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N(CC4=CC=C(C=C4)Cl)C5CCCC5

PubChem CID

135222708

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: Secondary alkylarylamines Chlorobenzenes Pyrimidines and pyrimidine derivatives Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Secondary aliphatic/aromatic amine - Halobenzene - Chlorobenzene - Pyrimidine - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - 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: 647.300 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 646.216 Da
• Monoisotopic Mass: 646.216 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1070.000
• 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