2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

C24H22ClN3O5S2 — CID 100527079

About 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide

2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100527079) has the molecular formula C24H22ClN3O5S2 and a molecular weight of 532.04 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100527079
• Molecular Formula: C24H22ClN3O5S2
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.07
• IUPAC Name: 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H22ClN3O5S2/c1-15-4-8-18(9-5-15)35(31,32)28(20-12-16(25)6-11-21(20)33-3)14-23(29)26-17-7-10-19-22(13-17)34-24(30)27(19)2/h4-13H,14H2,1-3H3,(H,26,29)
• InChIKey: BWBTUZWDVUORHW-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100527079) is 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is BWBTUZWDVUORHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S2/c1-15-4-8-18(9-5-15)35(31,32)28(20-12-16(25)6-11-21(20)33-3)14-23(29)26-17-7-10-19-22(13-17)34-24(30)27(19)2/h4-13H,14H2,1-3H3,(H,26,29).

What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 532.04 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100527079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).