N-cyclohexyl-1,3-benzothiazole-2-sulfonamide

• ChemBase ID: 291758
• Molecular Formular: C13H16N2O2S2
• Molecular Mass: 296.40834
• Monoisotopic Mass: 296.06531976
• SMILES: O=S(=O)(c1nc2ccccc2s1)NC1CCCCC1
• Canonical SMILES: O=S(=O)(c1nc2c(s1)cccc2)NC1CCCCC1
• InChI: InChI=1S/C13H16N2O2S2/c16-19(17,15-10-6-2-1-3-7-10)13-14-11-8-4-5-9-12(11)18-13/h4-5,8-10,15H,1-3,6-7H2
• InChIKey: STSDHUBQQWBRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-1,3-benzothiazole-2-sulfonamide
• IUPAC Traditional name: N-cyclohexyl-1,3-benzothiazole-2-sulfonamide
• Synonyms: N-Cyclohexylbenzo[d]thiazole-2-sulfonamide

Database IDs

• CAS Number: 95-33-0
• MDL Number: MFCD00022872
• PubChem SID: 180677289
• PubChem CID: 96366

CALCULATED PROPERTIES

• Acid pKa: 7.412448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4220238
• LogD (pH = 7.4): 3.1774912
• Log P: 3.4266992
• Molar Refractivity: 74.6708 cm^3
• Polarizability: 31.263643 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%