3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 369681
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)N2C[C@@H](O[C@@H](C2)C)C)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1
• InChI: InChI=1S/C17H22N4O4S/c1-12-10-21(11-13(2)25-12)17(22)14-4-3-5-16(8-14)26(23,24)19-9-15-6-7-18-20-15/h3-8,12-13,19H,9-11H2,1-2H3,(H,18,20)/t12-,13+
• InChIKey: KMGASUIPFDAZGU-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
• Synonyms: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8256499
• LogD (pH = 7.4): 0.8243964
• Log P: 0.82572365
• Molar Refractivity: 97.6743 cm^3
• Polarizability: 37.762978 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -3.19
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4