4-sulfamoyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide

• ChemBase ID: 563982
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCCS(=O)(=O)N)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23N3O3S/c1-10-7-13(16-14(8-10)11(2)12(3)19-16)9-18-15(20)5-4-6-23(17,21)22/h7-8,19H,4-6,9H2,1-3H3,(H,18,20)(H2,17,21,22)
• InChIKey: PFICHALFASSTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide
• IUPAC Traditional name: 4-sulfamoyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide
• Synonyms: 4-(aminosulfonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700906
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0869694
• LogD (pH = 7.4): 1.0869504
• Log P: 1.0869696
• Molar Refractivity: 91.3798 cm^3
• Polarizability: 36.540363 Å^3
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.07
• LOG S: -2.57
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 6