N,N-dimethyl-3-{[2-(pyridin-3-yloxy)propyl]sulfamoyl}benzamide

• ChemBase ID: 482050
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(NCC(Oc1cnccc1)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CC(Oc1cccnc1)CNS(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C17H21N3O4S/c1-13(24-15-7-5-9-18-12-15)11-19-25(22,23)16-8-4-6-14(10-16)17(21)20(2)3/h4-10,12-13,19H,11H2,1-3H3
• InChIKey: ANYKSLHIMBGSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-{[2-(pyridin-3-yloxy)propyl]sulfamoyl}benzamide
• IUPAC Traditional name: N,N-dimethyl-3-{[2-(pyridin-3-yloxy)propyl]sulfamoyl}benzamide
• Synonyms: N,N-dimethyl-3-({[2-(pyridin-3-yloxy)propyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.874137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8760739
• LogD (pH = 7.4): 0.94166726
• Log P: 0.9438973
• Molar Refractivity: 94.7985 cm^3
• Polarizability: 37.054077 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.8
• LOG S: -2.53
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6