2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide

C24H22ClN3O4S2 — CID 100754854

About 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide

2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide (PubChem CID 100754854) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide
• PubChem CID: 100754854
• Molecular Formula: C24H22ClN3O4S2
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.07
• IUPAC Name: 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl
• InChI: InChI=1S/C24H22ClN3O4S2/c1-15(2)26-23(29)18-8-4-6-10-20(18)27-34(31,32)17-11-12-21-22(13-17)33-24(30)28(21)14-16-7-3-5-9-19(16)25/h3-13,15,27H,14H2,1-2H3,(H,26,29)
• InChIKey: WCIDXZALYZQCTG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide (CID 100754854) is 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide.

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

The canonical SMILES for 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl.

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

The InChIKey is WCIDXZALYZQCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c1-15(2)26-23(29)18-8-4-6-10-20(18)27-34(31,32)17-11-12-21-22(13-17)33-24(30)28(21)14-16-7-3-5-9-19(16)25/h3-13,15,27H,14H2,1-2H3,(H,26,29).

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

2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide has a molecular weight of 516.04 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 100754854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).