3-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 598768
• Molecular Formular: C15H17N3O4S2
• Molecular Mass: 367.44318
• Monoisotopic Mass: 367.06604804
• SMILES: S(=O)(=O)(NCc1nccs1)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nccs1)N1CCOCC1
• InChI: InChI=1S/C15H17N3O4S2/c19-15(18-5-7-22-8-6-18)12-2-1-3-13(10-12)24(20,21)17-11-14-16-4-9-23-14/h1-4,9-10,17H,5-8,11H2
• InChIKey: UYYPNSQEIINLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
• Synonyms: 3-(morpholin-4-ylcarbonyl)-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.859185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3386723
• LogD (pH = 7.4): 0.33754057
• Log P: 0.33887696
• Molar Refractivity: 90.2069 cm^3
• Polarizability: 35.106625 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -3.25