3-(morpholine-4-sulfonyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide

• ChemBase ID: 396903
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(Cn2ncnc2)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)Cn1cncn1
• InChI: InChI=1S/C16H21N5O4S/c1-13(10-20-12-17-11-18-20)19-16(22)14-3-2-4-15(9-14)26(23,24)21-5-7-25-8-6-21/h2-4,9,11-13H,5-8,10H2,1H3,(H,19,22)
• InChIKey: MMHLNQQVPRAYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
• Synonyms: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-(morpholin-4-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15815721
• LogD (pH = 7.4): -0.15792213
• Log P: -0.15791906
• Molar Refractivity: 107.6442 cm^3
• Polarizability: 36.926647 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.31
• LOG S: -3.01
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 5