3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C24H23ClN2O5S2 — CID 100753898

About 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100753898) has the molecular formula C24H23ClN2O5S2 and a molecular weight of 519.04 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100753898
• Molecular Formula: C24H23ClN2O5S2
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.07
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C24H23ClN2O5S2/c1-15(20-12-18(31-2)8-11-22(20)32-3)26-34(29,30)19-9-10-21-23(13-19)33-24(28)27(21)14-16-4-6-17(25)7-5-16/h4-13,15,26H,14H2,1-3H3/t15-/m0/s1
• InChIKey: RFDYRBFVURPDIG-HNNXBMFYSA-N
• XLogP: 4.82
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100753898) is 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is RFDYRBFVURPDIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S2/c1-15(20-12-18(31-2)8-11-22(20)32-3)26-34(29,30)19-9-10-21-23(13-19)33-24(28)27(21)14-16-4-6-17(25)7-5-16/h4-13,15,26H,14H2,1-3H3/t15-/m0/s1.

What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 519.04 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100753898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).