4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

C25H24ClN3O4S2 — CID 100552032

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100552032) has the molecular formula C25H24ClN3O4S2 and a molecular weight of 530.07 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• PubChem CID: 100552032
• Molecular Formula: C25H24ClN3O4S2
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.09
• IUPAC Name: 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• SMILES: CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)ccc21
• InChI: InChI=1S/C25H24ClN3O4S2/c1-16(2)29-22-13-10-20(14-23(22)34-25(29)31)27-24(30)18-6-11-21(12-7-18)28(35(3,32)33)15-17-4-8-19(26)9-5-17/h4-14,16H,15H2,1-3H3,(H,27,30)
• InChIKey: CKUWYRXYYWOAPE-UHFFFAOYSA-N
• XLogP: 5.52
• 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	530.07
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (CID 100552032) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

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

The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(N(Cc4ccc(Cl)cc4)S(C)(=O)=O)cc3)ccc21.

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

The InChIKey is CKUWYRXYYWOAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S2/c1-16(2)29-22-13-10-20(14-23(22)34-25(29)31)27-24(30)18-6-11-21(12-7-18)28(35(3,32)33)15-17-4-8-19(26)9-5-17/h4-14,16H,15H2,1-3H3,(H,27,30).

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

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 530.07 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100552032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).