4-(2,1,3-benzothiadiazole-4-sulfonamidomethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 35077
• Molecular Formular: C14H17N3O4S2
• Molecular Mass: 355.43248
• Monoisotopic Mass: 355.06604804
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)NCC1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCC(CC1)CNS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C14H17N3O4S2/c18-14(19)10-6-4-9(5-7-10)8-15-23(20,21)12-3-1-2-11-13(12)17-22-16-11/h1-3,9-10,15H,4-8H2,(H,18,19)
• InChIKey: IUCPNJCAPZVNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzothiadiazole-4-sulfonamidomethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazole-4-sulfonamidomethyl)cyclohexane-1-carboxylic acid
• Synonyms: 4-{[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-methyl}cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD12027238
• PubChem SID: 160998384
• PubChem CID: 4117693

CALCULATED PROPERTIES

• Acid pKa: 3.69212
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4770757
• LogD (pH = 7.4): -1.0340962
• Log P: 2.2836094
• Molar Refractivity: 85.5799 cm^3
• Polarizability: 34.690517 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false