4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide

C24H22ClN3O4S2 — CID 100540873

About 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide

4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100540873) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
• PubChem CID: 100540873
• Molecular Formula: C24H22ClN3O4S2
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.07
• IUPAC Name: 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
• SMILES: CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)ccc4C)c3)ccc21
• InChI: InChI=1S/C24H22ClN3O4S2/c1-4-28-20-10-8-17(13-21(20)33-24(28)30)26-23(29)16-7-9-18(25)22(12-16)34(31,32)27-19-11-14(2)5-6-15(19)3/h5-13,27H,4H2,1-3H3,(H,26,29)
• InChIKey: QUZOCVJRSADCCP-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?

The IUPAC name of 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide (CID 100540873) is 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide.

What is the SMILES notation for 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?

The canonical SMILES for 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide is CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4cc(C)ccc4C)c3)ccc21.

What is the InChIKey of 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?

The InChIKey is QUZOCVJRSADCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c1-4-28-20-10-8-17(13-21(20)33-24(28)30)26-23(29)16-7-9-18(25)22(12-16)34(31,32)27-19-11-14(2)5-6-15(19)3/h5-13,27H,4H2,1-3H3,(H,26,29).

What are the key properties of 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide?

4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 516.04 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100540873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).