methyl 3-[N-(furan-2-ylmethyl)2,1,3-benzothiadiazole-4-sulfonamido]propanoate

• ChemBase ID: 82945
• Molecular Formular: C15H15N3O5S2
• Molecular Mass: 381.4267
• Monoisotopic Mass: 381.0453126
• SMILES: S(=O)(=O)(c1cccc2nsnc12)N(Cc1ccco1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN(S(=O)(=O)c1cccc2c1nsn2)Cc1ccco1
• InChI: InChI=1S/C15H15N3O5S2/c1-22-14(19)7-8-18(10-11-4-3-9-23-11)25(20,21)13-6-2-5-12-15(13)17-24-16-12/h2-6,9H,7-8,10H2,1H3
• InChIKey: KCNXHSCYEONGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[N-(furan-2-ylmethyl)2,1,3-benzothiadiazole-4-sulfonamido]propanoate
• IUPAC Traditional name: methyl 3-[N-(furan-2-ylmethyl)2,1,3-benzothiadiazole-4-sulfonamido]propanoate
• Synonyms: methyl 3-[(2,1,3-benzothiadiazol-4-ylsulphonyl)(2-furylmethyl)amino]propanoate

Database IDs

• MDL Number: MFCD01570533
• PubChem SID: 162070064
• PubChem CID: 2779344

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8158677
• LogD (pH = 7.4): 1.8158677
• Log P: 1.8158677
• Molar Refractivity: 91.0483 cm^3
• Polarizability: 36.62745 Å^3
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true