N-cyclobutyl-3-[(2-methanesulfonamidoethyl)sulfamoyl]benzamide

• ChemBase ID: 616107
• Molecular Formular: C14H21N3O5S2
• Molecular Mass: 375.46364
• Monoisotopic Mass: 375.09226279
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCC2)ccc1)NCCNS(=O)(=O)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCNS(=O)(=O)C)NC1CCC1
• InChI: InChI=1S/C14H21N3O5S2/c1-23(19,20)15-8-9-16-24(21,22)13-7-2-4-11(10-13)14(18)17-12-5-3-6-12/h2,4,7,10,12,15-16H,3,5-6,8-9H2,1H3,(H,17,18)
• InChIKey: ALWIQANLAGGRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-3-[(2-methanesulfonamidoethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-cyclobutyl-3-[(2-methanesulfonamidoethyl)sulfamoyl]benzamide
• Synonyms: N-cyclobutyl-3-[({2-[(methylsulfonyl)amino]ethyl}amino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860055
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.69571316
• LogD (pH = 7.4): -0.69702804
• Log P: -0.6956962
• Molar Refractivity: 89.8945 cm^3
• Polarizability: 36.05303 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.08
• LOG S: -3.32
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 6