2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide

• ChemBase ID: 429170
• Molecular Formular: C17H27N3O3S2
• Molecular Mass: 385.54458
• Monoisotopic Mass: 385.14938374
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1sccc1S(=O)(=O)N)C
• InChI: InChI=1S/C17H27N3O3S2/c1-12(2)14-11-20(8-3-7-19(14)10-13-4-5-13)17(21)16-15(6-9-24-16)25(18,22)23/h6,9,12-14H,3-5,7-8,10-11H2,1-2H3,(H2,18,22,23)
• InChIKey: WLKHGKGIINZBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.208764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1973232
• LogD (pH = 7.4): 0.512284
• Log P: 1.3474141
• Molar Refractivity: 100.2495 cm^3
• Polarizability: 39.352203 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.22
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5