3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C25H23ClN2O4S2 — CID 100752945

About 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100752945) has the molecular formula C25H23ClN2O4S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100752945
• Molecular Formula: C25H23ClN2O4S2
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.08
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: O=c1sc2cc(S(=O)(=O)Nc3ccc(OC4CCCC4)cc3)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H23ClN2O4S2/c26-18-7-5-17(6-8-18)16-28-23-14-13-22(15-24(23)33-25(28)29)34(30,31)27-19-9-11-21(12-10-19)32-20-3-1-2-4-20/h5-15,20,27H,1-4,16H2
• InChIKey: SWVANFMHBQWDKU-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100752945) is 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)Nc3ccc(OC4CCCC4)cc3)ccc2n1Cc1ccc(Cl)cc1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is SWVANFMHBQWDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S2/c26-18-7-5-17(6-8-18)16-28-23-14-13-22(15-24(23)33-25(28)29)34(30,31)27-19-9-11-21(12-10-19)32-20-3-1-2-4-20/h5-15,20,27H,1-4,16H2.

What are the key properties of 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 515.06 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-(4-cyclopentyloxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100752945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).