2-[({[2-methoxy-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid

• ChemBase ID: 243099
• Molecular Formular: C15H20N2O7S2
• Molecular Mass: 404.4585
• Monoisotopic Mass: 404.07119299
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)CSCC(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CSCC(=O)O)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H20N2O7S2/c1-23-13-3-2-11(26(21,22)17-4-6-24-7-5-17)8-12(13)16-14(18)9-25-10-15(19)20/h2-3,8H,4-7,9-10H2,1H3,(H,16,18)(H,19,20)
• InChIKey: ZTAHSZOKRUWDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-methoxy-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({[2-methoxy-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl)sulfanyl]acetic acid
• Synonyms: [(2-{[2-methoxy-5-(morpholin-4-ylsulfonyl)phenyl]amino}-2-oxoethyl)thio]acetic acid

Database IDs

• MDL Number: MFCD06369044
• PubChem SID: 164299009
• PubChem CID: 4961692

CALCULATED PROPERTIES

• Molar Refractivity: 97.1224 cm^3
• Polarizability: 37.806908 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.9340255
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8539202
• LogD (pH = 7.4): -3.8135414
• Log P: -0.3316086

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.06

Product Information

• Purity: 95%