3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide

C24H23ClN2O3S2 — CID 100756010

About 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide

3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100756010) has the molecular formula C24H23ClN2O3S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100756010
• Molecular Formula: C24H23ClN2O3S2
• Molecular Weight: 487.05 g/mol
• Exact Mass: 486.08
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide
• SMILES: C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl
• InChI: InChI=1S/C24H23ClN2O3S2/c1-17(11-12-18-7-3-2-4-8-18)26-32(29,30)20-13-14-22-23(15-20)31-24(28)27(22)16-19-9-5-6-10-21(19)25/h2-10,13-15,17,26H,11-12,16H2,1H3/t17-/m0/s1
• InChIKey: YXVMPMMOWMWMQV-KRWDZBQOSA-N
• XLogP: 5.06
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.05
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide (CID 100756010) is 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide is C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl.

What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide?

The InChIKey is YXVMPMMOWMWMQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23ClN2O3S2/c1-17(11-12-18-7-3-2-4-8-18)26-32(29,30)20-13-14-22-23(15-20)31-24(28)27(22)16-19-9-5-6-10-21(19)25/h2-10,13-15,17,26H,11-12,16H2,1H3/t17-/m0/s1.

What are the key properties of 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide?

3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 487.05 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100756010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).