3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 195849
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO6S/c1-6-18(24-31(27,28)17-9-7-13(2)8-10-17)23(26)30-20-12-14(3)11-19-21(20)15(4)16(5)22(25)29-19/h7-12,18,24H,6H2,1-5H3/t18-/m1/s1
• InChIKey: NVWCLVOUKONUCQ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164251759
• PubChem CID: 3746309

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7079716
• LogD (pH = 7.4): 4.7075567
• Log P: 4.707977
• Molar Refractivity: 116.9739 cm^3
• Polarizability: 45.91591 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds