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

• ChemBase ID: 858666
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cc1)N
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H29N3O3S/c1-14(2)18-13-22(11-3-10-21(18)12-15-4-5-15)19(23)16-6-8-17(9-7-16)26(20,24)25/h6-9,14-15,18H,3-5,10-13H2,1-2H3,(H2,20,24,25)
• InChIKey: RGVMXHUWSQLHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.062977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4858127
• LogD (pH = 7.4): -0.12060118
• Log P: 1.4947711
• Molar Refractivity: 103.3596 cm^3
• Polarizability: 40.611156 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: 1.55
• LOG S: -3.29
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5