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

C26H27ClN2O3S2 — CID 100753118

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

3-[(4-chlorophenyl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100753118) has the molecular formula C26H27ClN2O3S2 and a molecular weight of 515.10 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100753118
• Molecular Formula: C26H27ClN2O3S2
• Molecular Weight: 515.10 g/mol
• Exact Mass: 514.12
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: C[C@@H](CC(C)(C)c1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H27ClN2O3S2/c1-18(16-26(2,3)20-7-5-4-6-8-20)28-34(31,32)22-13-14-23-24(15-22)33-25(30)29(23)17-19-9-11-21(27)12-10-19/h4-15,18,28H,16-17H2,1-3H3/t18-/m0/s1
• InChIKey: WLCXOGMIKGATLK-SFHVURJKSA-N
• XLogP: 5.80
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.10
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100753118) is 3-[(4-chlorophenyl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is C[C@@H](CC(C)(C)c1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1.

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

The InChIKey is WLCXOGMIKGATLK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27ClN2O3S2/c1-18(16-26(2,3)20-7-5-4-6-8-20)28-34(31,32)22-13-14-23-24(15-22)33-25(30)29(23)17-19-9-11-21(27)12-10-19/h4-15,18,28H,16-17H2,1-3H3/t18-/m0/s1.

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

3-[(4-chlorophenyl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 515.10 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100753118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).