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

C23H21ClN2O4S2 — CID 100752478

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

3-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100752478) has the molecular formula C23H21ClN2O4S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100752478
• Molecular Formula: C23H21ClN2O4S2
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.06
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: COc1ccccc1CN(C)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C23H21ClN2O4S2/c1-25(15-17-5-3-4-6-21(17)30-2)32(28,29)19-11-12-20-22(13-19)31-23(27)26(20)14-16-7-9-18(24)10-8-16/h3-13H,14-15H2,1-2H3
• InChIKey: MDVJDHVYSLZFCF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100752478) is 3-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccccc1CN(C)S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1.

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

The InChIKey is MDVJDHVYSLZFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S2/c1-25(15-17-5-3-4-6-21(17)30-2)32(28,29)19-11-12-20-22(13-19)31-23(27)26(20)14-16-7-9-18(24)10-8-16/h3-13H,14-15H2,1-2H3.

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

3-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 489.02 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100752478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).