N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-[(thiophen-2-ylmethyl)amino]benzene-1-sulfonamide

• ChemBase ID: 468473
• Molecular Formular: C22H32N4O3S2
• Molecular Mass: 464.64448
• Monoisotopic Mass: 464.1915829
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCc1sccc1)NC(C)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc(NCc2cccs2)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C22H32N4O3S2/c1-22(2,3)24-31(28,29)20-14-17(21(27)26-9-6-8-25(4)10-11-26)13-18(15-20)23-16-19-7-5-12-30-19/h5,7,12-15,23-24H,6,8-11,16H2,1-4H3
• InChIKey: UMQJPLPGCPBQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-[(thiophen-2-ylmethyl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-5-[(thiophen-2-ylmethyl)amino]benzenesulfonamide
• Synonyms: N-(tert-butyl)-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-[(2-thienylmethyl)amino]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.930467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.093461566
• LogD (pH = 7.4): 1.633533
• Log P: 2.1721168
• Molar Refractivity: 128.4018 cm^3
• Polarizability: 48.894474 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.62
• LOG S: -3.85
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6