1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 11537
• Molecular Formular: C12H13N3O4S2
• Molecular Mass: 327.37932
• Monoisotopic Mass: 327.03474791
• SMILES: S(=O)(=O)(c1c2c(nsn2)ccc1C)N1C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1c(C)ccc2c1nsn2
• InChI: InChI=1S/C12H13N3O4S2/c1-7-4-5-8-10(14-20-13-8)11(7)21(18,19)15-6-2-3-9(15)12(16)17/h4-5,9H,2-3,6H2,1H3,(H,16,17)
• InChIKey: FLVYASFZHYHDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(5-methyl-2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(5-Methyl-benzo[1,2,5]thiadiazole-4-sulfonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 436811-15-3
• MDL Number: MFCD03044349
• PubChem SID: 160974844
• PubChem CID: 2927702

CALCULATED PROPERTIES

• Acid pKa: 3.182747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5140782
• LogD (pH = 7.4): -1.6690143
• Log P: 1.7794162
• Molar Refractivity: 76.9038 cm^3
• Polarizability: 30.963455 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false