3-(morpholine-4-carbonyl)-N-[(3R)-pyrrolidin-3-yl]benzene-1-sulfonamide

• ChemBase ID: 510818
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N[C@@H]1CCNC1)N1CCOCC1
• InChI: InChI=1S/C15H21N3O4S/c19-15(18-6-8-22-9-7-18)12-2-1-3-14(10-12)23(20,21)17-13-4-5-16-11-13/h1-3,10,13,16-17H,4-9,11H2/t13-/m1/s1
• InChIKey: PBLDGPMRSRYQQE-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)-N-[(3R)-pyrrolidin-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
• Synonyms: 3-(morpholin-4-ylcarbonyl)-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.142569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.736631
• LogD (pH = 7.4): -2.8494444
• Log P: -1.0324736
• Molar Refractivity: 86.3499 cm^3
• Polarizability: 33.993847 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.14
• LOG S: -2.01
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3