5-[4-(1,4-diazepan-1-ylmethyl)phenyl]thiophene-2-sulfonamide

• ChemBase ID: 430782
• Molecular Formular: C16H21N3O2S2
• Molecular Mass: 351.48684
• Monoisotopic Mass: 351.10751893
• SMILES: S(=O)(=O)(c1sc(cc1)c1ccc(CN2CCCNCC2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(s1)c1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C16H21N3O2S2/c17-23(20,21)16-7-6-15(22-16)14-4-2-13(3-5-14)12-19-10-1-8-18-9-11-19/h2-7,18H,1,8-12H2,(H2,17,20,21)
• InChIKey: IUKUMGGPBXHUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1,4-diazepan-1-ylmethyl)phenyl]thiophene-2-sulfonamide
• IUPAC Traditional name: 5-[4-(1,4-diazepan-1-ylmethyl)phenyl]thiophene-2-sulfonamide
• Synonyms: 5-[4-(1,4-diazepan-1-ylmethyl)phenyl]thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.927512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.323934
• LogD (pH = 7.4): -0.9612873
• Log P: 0.6902848
• Molar Refractivity: 93.5654 cm^3
• Polarizability: 38.60215 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -1.87
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4