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

C24H22ClN3O4S2 — CID 100527123

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

2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100527123) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100527123
• Molecular Formula: C24H22ClN3O4S2
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.07
• IUPAC Name: 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2cc(Cl)ccc2C)cc1
• InChI: InChI=1S/C24H22ClN3O4S2/c1-15-4-9-19(10-5-15)34(31,32)28(21-12-17(25)7-6-16(21)2)14-23(29)26-18-8-11-20-22(13-18)33-24(30)27(20)3/h4-13H,14H2,1-3H3,(H,26,29)
• InChIKey: KLLZJFXKFULFAW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100527123) is 2-(5-chloro-2-methyl-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-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2cc(Cl)ccc2C)cc1.

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

The InChIKey is KLLZJFXKFULFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c1-15-4-9-19(10-5-15)34(31,32)28(21-12-17(25)7-6-16(21)2)14-23(29)26-18-8-11-20-22(13-18)33-24(30)27(20)3/h4-13H,14H2,1-3H3,(H,26,29).

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

2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 516.04 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100527123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).