1-[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 279943
• Molecular Formular: C14H15N3O6S
• Molecular Mass: 353.3504
• Monoisotopic Mass: 353.06815622
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1cc2NC(=O)CC(=O)Nc2cc1
• Canonical SMILES: O=C1CC(=O)Nc2c(N1)cc(cc2)S(=O)(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C14H15N3O6S/c18-12-7-13(19)16-10-6-8(3-4-9(10)15-12)24(22,23)17-5-1-2-11(17)14(20)21/h3-4,6,11H,1-2,5,7H2,(H,15,18)(H,16,19)(H,20,21)
• InChIKey: LGNBGNBMFXSPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dioxo-3,5-dihydro-1H-1,5-benzodiazepin-7-ylsulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08445104
• PubChem SID: 164335853
• PubChem CID: 16228524

CALCULATED PROPERTIES

• Acid pKa: 2.6247883
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.276091
• LogD (pH = 7.4): -6.9507017
• Log P: -0.28663933
• Molar Refractivity: 84.8066 cm^3
• Polarizability: 32.031704 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.183

Product Information

• Purity: 95%