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

C26H27ClN2O4S2 — CID 100755743

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

3-[(2-chlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100755743) has the molecular formula C26H27ClN2O4S2 and a molecular weight of 531.10 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100755743
• Molecular Formula: C26H27ClN2O4S2
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.11
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1
• InChI: InChI=1S/C26H27ClN2O4S2/c1-17(2)14-23(18-8-10-20(33-3)11-9-18)28-35(31,32)21-12-13-24-25(15-21)34-26(30)29(24)16-19-6-4-5-7-22(19)27/h4-13,15,17,23,28H,14,16H2,1-3H3/t23-/m0/s1
• InChIKey: DYCIMNJLPBBYLB-QHCPKHFHSA-N
• XLogP: 5.84
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100755743) is 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1.

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

The InChIKey is DYCIMNJLPBBYLB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27ClN2O4S2/c1-17(2)14-23(18-8-10-20(33-3)11-9-18)28-35(31,32)21-12-13-24-25(15-21)34-26(30)29(24)16-19-6-4-5-7-22(19)27/h4-13,15,17,23,28H,14,16H2,1-3H3/t23-/m0/s1.

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

3-[(2-chlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 531.10 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100755743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).