2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

C31H29N3O4S2 — CID 100552121

About 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100552121) has the molecular formula C31H29N3O4S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• PubChem CID: 100552121
• Molecular Formula: C31H29N3O4S2
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.16
• IUPAC Name: 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1
• InChI: InChI=1S/C31H29N3O4S2/c1-21(2)34-28-18-15-24(19-29(28)39-31(34)36)32-30(35)26-11-7-8-12-27(26)33(20-23-9-5-4-6-10-23)40(37,38)25-16-13-22(3)14-17-25/h4-19,21H,20H2,1-3H3,(H,32,35)
• InChIKey: XUQWXYVEFGFZSV-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (CID 100552121) is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

What is the SMILES notation for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The canonical SMILES for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1.

What is the InChIKey of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The InChIKey is XUQWXYVEFGFZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S2/c1-21(2)34-28-18-15-24(19-29(28)39-31(34)36)32-30(35)26-11-7-8-12-27(26)33(20-23-9-5-4-6-10-23)40(37,38)25-16-13-22(3)14-17-25/h4-19,21H,20H2,1-3H3,(H,32,35).

What are the key properties of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 571.72 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100552121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).