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

C30H26ClN3O3S2 — CID 51344592

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

2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 51344592) has the molecular formula C30H26ClN3O3S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• PubChem CID: 51344592
• Molecular Formula: C30H26ClN3O3S2
• Molecular Weight: 576.14 g/mol
• Exact Mass: 575.11
• IUPAC Name: 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c2cc(Cl)ccc2C)cc1
• InChI: InChI=1S/C30H26ClN3O3S2/c1-19-4-13-25(14-5-19)39(36,37)34(27-17-23(31)10-7-21(27)3)18-29(35)32-24-11-8-22(9-12-24)30-33-26-15-6-20(2)16-28(26)38-30/h4-17H,18H2,1-3H3,(H,32,35)
• InChIKey: KEEYESGOVBLPHV-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.14
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 51344592) is 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

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

The canonical SMILES for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c2cc(Cl)ccc2C)cc1.

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

The InChIKey is KEEYESGOVBLPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3S2/c1-19-4-13-25(14-5-19)39(36,37)34(27-17-23(31)10-7-21(27)3)18-29(35)32-24-11-8-22(9-12-24)30-33-26-15-6-20(2)16-28(26)38-30/h4-17H,18H2,1-3H3,(H,32,35).

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

2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 576.14 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 51344592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).