3-{[(1S)-1-carbamoyl-2-hydroxyethyl]sulfamoyl}-N-cyclobutylbenzamide

• ChemBase ID: 532075
• Molecular Formular: C14H19N3O5S
• Molecular Mass: 341.38276
• Monoisotopic Mass: 341.10454172
• SMILES: S(=O)(=O)(N[C@H](C(=O)N)CO)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: OC[C@@H](C(=O)N)NS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C14H19N3O5S/c15-13(19)12(8-18)17-23(21,22)11-6-1-3-9(7-11)14(20)16-10-4-2-5-10/h1,3,6-7,10,12,17-18H,2,4-5,8H2,(H2,15,19)(H,16,20)/t12-/m0/s1
• InChIKey: GTPIVKREFKXHBZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S)-1-carbamoyl-2-hydroxyethyl]sulfamoyl}-N-cyclobutylbenzamide
• IUPAC Traditional name: 3-{[(1S)-1-carbamoyl-2-hydroxyethyl]sulfamoyl}-N-cyclobutylbenzamide
• Synonyms: 3-({[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]amino}sulfonyl)-N-cyclobutylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.837576
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0197207
• LogD (pH = 7.4): -1.0211048
• Log P: -1.0197028
• Molar Refractivity: 82.8443 cm^3
• Polarizability: 32.571625 Å^3
• Polar Surface Area: 138.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.44
• LOG S: -2.62
• Polar Surface Area: 138.59 Å^2
• Rotatable Bonds: 6