3-[(oxan-4-yl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 669946
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)NCc2ncccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOCC1)NCc1ccccn1
• InChI: InChI=1S/C18H21N3O4S/c22-18(20-13-16-5-1-2-9-19-16)14-4-3-6-17(12-14)26(23,24)21-15-7-10-25-11-8-15/h1-6,9,12,15,21H,7-8,10-11,13H2,(H,20,22)
• InChIKey: XJOYLJQTLIPVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxan-4-yl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(oxan-4-yl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: N-(pyridin-2-ylmethyl)-3-[(tetrahydro-2H-pyran-4-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40874162
• LogD (pH = 7.4): 0.4252039
• Log P: 0.42672768
• Molar Refractivity: 97.4967 cm^3
• Polarizability: 38.181393 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -1.29
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 5