4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

C27H29N3O4S2 — CID 100559288

About 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100559288) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• PubChem CID: 100559288
• Molecular Formula: C27H29N3O4S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.16
• IUPAC Name: 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• SMILES: Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)cc2)S(C)(=O)=O)c1
• InChI: InChI=1S/C27H29N3O4S2/c1-17(2)30-24-11-10-22(15-25(24)35-27(30)32)28-26(31)21-8-6-20(7-9-21)16-29(36(5,33)34)23-13-18(3)12-19(4)14-23/h6-15,17H,16H2,1-5H3,(H,28,31)
• InChIKey: XYRUBLNKGZQLSH-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The IUPAC name of 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (CID 100559288) is 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

What is the SMILES notation for 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The canonical SMILES for 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)cc2)S(C)(=O)=O)c1.

What is the InChIKey of 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The InChIKey is XYRUBLNKGZQLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-17(2)30-24-11-10-22(15-25(24)35-27(30)32)28-26(31)21-8-6-20(7-9-21)16-29(36(5,33)34)23-13-18(3)12-19(4)14-23/h6-15,17H,16H2,1-5H3,(H,28,31).

What are the key properties of 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 523.68 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100559288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).