2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 4973
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: C1Cc2c(CC1)c(c(cc2)NS(=O)(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(ccc2c1CCCC2)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)
• InChIKey: RRXVUYHFDBLTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• Synonyms: 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID

Database IDs

• PubChem SID: 99443793; 160968405
• PubChem CID: 6102685

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0702043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1280513
• LogD (pH = 7.4): 0.3935443
• Log P: 3.5707483
• Molar Refractivity: 87.6286 cm^3
• Polarizability: 34.017605 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.03
• LOG S: -4.07
• Solubility (Water): 2.82e-02 g/l

DETAILS

DrugBank - DB07322

Drug information: experimental