3-chloro-2-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]benzene-1-sulfonamide

• ChemBase ID: 472169
• Molecular Formular: C20H26ClN5O3S
• Molecular Mass: 451.97014
• Monoisotopic Mass: 451.1444884
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccc(c1C)Cl)N1CCCC1
• InChI: InChI=1S/C20H26ClN5O3S/c1-14-17(21)5-4-6-19(14)30(28,29)23-15-7-9-16(10-8-15)26-13-18(22-24-26)20(27)25-11-2-3-12-25/h4-6,13,15-16,23H,2-3,7-12H2,1H3/t15-,16+
• InChIKey: UTZRQWBGRVQHJY-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-2-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]benzenesulfonamide
• Synonyms: 3-chloro-2-methyl-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.698731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9613936
• LogD (pH = 7.4): 2.9594893
• Log P: 2.9614182
• Molar Refractivity: 126.7402 cm^3
• Polarizability: 44.588573 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.16
• LOG S: -4.94
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4