N-[(1R,3R)-3-aminocyclopentyl]-4-pentylbenzene-1-sulfonamide

• ChemBase ID: 597449
• Molecular Formular: C16H26N2O2S
• Molecular Mass: 310.45484
• Monoisotopic Mass: 310.17149908
• SMILES: S(=O)(=O)(N[C@H]1C[C@H](N)CC1)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C16H26N2O2S/c1-2-3-4-5-13-6-10-16(11-7-13)21(19,20)18-15-9-8-14(17)12-15/h6-7,10-11,14-15,18H,2-5,8-9,12,17H2,1H3/t14-,15-/m1/s1
• InChIKey: XBYWXNQTKATDSG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-4-pentylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-4-pentylbenzenesulfonamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-4-pentylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.527378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13496572
• LogD (pH = 7.4): 0.43176416
• Log P: 2.4679515
• Molar Refractivity: 86.2544 cm^3
• Polarizability: 34.732456 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.36
• LOG S: -3.33
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6