4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 329376
• Molecular Formular: C15H18ClN3O3S
• Molecular Mass: 355.83972
• Monoisotopic Mass: 355.07574013
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCCS(=O)(=O)N
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H18ClN3O3S/c16-12-4-1-3-10-11-9-19(7-6-13(11)18-15(10)12)14(20)5-2-8-23(17,21)22/h1,3-4,18H,2,5-9H2,(H2,17,21,22)
• InChIKey: LURJRFOOFRRDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4194741
• LogD (pH = 7.4): 0.41945514
• Log P: 0.41947442
• Molar Refractivity: 89.1467 cm^3
• Polarizability: 36.12038 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -3.22
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 4