3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C25H23N3O4S2 — CID 100743266

About 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100743266) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100743266
• Molecular Formula: C25H23N3O4S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.11
• IUPAC Name: 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1N1CCCC1=O
• InChI: InChI=1S/C25H23N3O4S2/c1-17-9-10-19(14-22(17)27-13-5-8-24(27)29)26-34(31,32)20-11-12-21-23(15-20)33-25(30)28(21)16-18-6-3-2-4-7-18/h2-4,6-7,9-12,14-15,26H,5,8,13,16H2,1H3
• InChIKey: MZYHOUQZTCAHGF-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100743266) is 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1N1CCCC1=O.

What is the InChIKey of 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is MZYHOUQZTCAHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-17-9-10-19(14-22(17)27-13-5-8-24(27)29)26-34(31,32)20-11-12-21-23(15-20)33-25(30)28(21)16-18-6-3-2-4-7-18/h2-4,6-7,9-12,14-15,26H,5,8,13,16H2,1H3.

What are the key properties of 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 493.61 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100743266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).