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

C22H24ClN3O4S2 — CID 53080988

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

N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 53080988) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 53080988
• Molecular Formula: C22H24ClN3O4S2
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.09
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
• SMILES: O=C(CCn1c(=O)sc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc21)N1CCCCC1
• InChI: InChI=1S/C22H24ClN3O4S2/c23-18-7-3-2-6-16(18)15-24-32(29,30)17-8-9-19-20(14-17)31-22(28)26(19)13-10-21(27)25-11-4-1-5-12-25/h2-3,6-9,14,24H,1,4-5,10-13,15H2
• InChIKey: UYJKGKZYJGRATJ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 53080988) is N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is O=C(CCn1c(=O)sc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc21)N1CCCCC1.

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

The InChIKey is UYJKGKZYJGRATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S2/c23-18-7-3-2-6-16(18)15-24-32(29,30)17-8-9-19-20(14-17)31-22(28)26(19)13-10-21(27)25-11-4-1-5-12-25/h2-3,6-9,14,24H,1,4-5,10-13,15H2.

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

N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 494.04 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53080988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).