N-cyclobutyl-3-{[(1-ethylpiperidin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 474319
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(NCC1N(CC)CCCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCN1CCCCC1CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C19H29N3O3S/c1-2-22-12-4-3-10-17(22)14-20-26(24,25)18-11-5-7-15(13-18)19(23)21-16-8-6-9-16/h5,7,11,13,16-17,20H,2-4,6,8-10,12,14H2,1H3,(H,21,23)
• InChIKey: YGKXGEYLFAYHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-3-{[(1-ethylpiperidin-2-yl)methyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-cyclobutyl-3-{[(1-ethylpiperidin-2-yl)methyl]sulfamoyl}benzamide
• Synonyms: N-cyclobutyl-3-({[(1-ethylpiperidin-2-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.00557327
• LogD (pH = 7.4): 1.6716665
• Log P: 2.0729878
• Molar Refractivity: 103.4798 cm^3
• Polarizability: 40.61066 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -4.08
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6