4-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine

• ChemBase ID: 115378
• Molecular Formular: C13H11N3O2S2
• Molecular Mass: 305.37534
• Monoisotopic Mass: 305.02926861
• SMILES: S(=O)(=O)(n1cc(c2nc(sc2)N)cc1)c1ccccc1
• Canonical SMILES: Nc1scc(n1)c1ccn(c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H11N3O2S2/c14-13-15-12(9-19-13)10-6-7-16(8-10)20(17,18)11-4-2-1-3-5-11/h1-9H,(H2,14,15)
• InChIKey: DNGUUHMXMFFKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-amine
• Synonyms: 4-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11986491
• PubChem SID: 162100270
• PubChem CID: 33677061

CALCULATED PROPERTIES

• Acid pKa: 16.66522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5160098
• LogD (pH = 7.4): 2.5295212
• Log P: 2.5296965
• Molar Refractivity: 77.9834 cm^3
• Polarizability: 31.612606 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.783

Product Information

• Purity: 95+%