3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H23ClN2O4S2 — CID 100752982

About 3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100752982) has the molecular formula C21H23ClN2O4S2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100752982
• Molecular Formula: C21H23ClN2O4S2
• Molecular Weight: 467.01 g/mol
• Exact Mass: 466.08
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CN([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C21H23ClN2O4S2/c1-23(17-4-2-3-5-19(17)25)30(27,28)16-10-11-18-20(12-16)29-21(26)24(18)13-14-6-8-15(22)9-7-14/h6-12,17,19,25H,2-5,13H2,1H3/t17-,19-/m1/s1
• InChIKey: XTYPWJHCGUSFRG-IEBWSBKVSA-N
• XLogP: 3.69
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.01
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100752982) is 3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is CN([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1.

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

The InChIKey is XTYPWJHCGUSFRG-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H23ClN2O4S2/c1-23(17-4-2-3-5-19(17)25)30(27,28)16-10-11-18-20(12-16)29-21(26)24(18)13-14-6-8-15(22)9-7-14/h6-12,17,19,25H,2-5,13H2,1H3/t17-,19-/m1/s1.

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

3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 467.01 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100752982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).