3-{[4-(morpholine-4-sulfonyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 13937
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: c1(S(=O)(=O)N2CCOCC2)ccc(cc1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N1CCOCC1)CCC(=O)O
• InChI: InChI=1S/C14H18N2O6S/c17-13(5-6-14(18)19)15-11-1-3-12(4-2-11)23(20,21)16-7-9-22-10-8-16/h1-4H,5-10H2,(H,15,17)(H,18,19)
• InChIKey: QLUPBBMESKFCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(morpholine-4-sulfonyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(morpholine-4-sulfonyl)phenyl]carbamoyl}propanoic acid
• Synonyms: N-[4-(Morpholine-4-sulfonyl)-phenyl]-succinamic acid

Database IDs

• MDL Number: MFCD00507739
• PubChem SID: 160977244
• PubChem CID: 802922

CALCULATED PROPERTIES

• Acid pKa: 3.367723
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2477045
• LogD (pH = 7.4): -3.5401492
• Log P: -0.12929863
• Molar Refractivity: 82.8401 cm^3
• Polarizability: 32.18063 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false