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

C24H21Cl2N3O4S2 — CID 100538732

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

2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (PubChem CID 100538732) has the molecular formula C24H21Cl2N3O4S2 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 100538732
• Molecular Formula: C24H21Cl2N3O4S2
• Molecular Weight: 550.49 g/mol
• Exact Mass: 549.04
• IUPAC Name: 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
• SMILES: CCn1c(=O)sc2cc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(=O)(=O)c3ccc(C)cc3)ccc21
• InChI: InChI=1S/C24H21Cl2N3O4S2/c1-3-28-21-9-6-18(13-22(21)34-24(28)31)27-23(30)14-29(19-11-16(25)10-17(26)12-19)35(32,33)20-7-4-15(2)5-8-20/h4-13H,3,14H2,1-2H3,(H,27,30)
• InChIKey: YXOJCENMWPPXPV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide (CID 100538732) is 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide.

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

The canonical SMILES for 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is CCn1c(=O)sc2cc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(=O)(=O)c3ccc(C)cc3)ccc21.

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

The InChIKey is YXOJCENMWPPXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4S2/c1-3-28-21-9-6-18(13-22(21)34-24(28)31)27-23(30)14-29(19-11-16(25)10-17(26)12-19)35(32,33)20-7-4-15(2)5-8-20/h4-13H,3,14H2,1-2H3,(H,27,30).

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

2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 550.49 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 100538732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).