N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

C31H24ClN3O4S2 — CID 23914940

About N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23914940) has the molecular formula C31H24ClN3O4S2 and a molecular weight of 602.14 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 23914940
• Molecular Formula: C31H24ClN3O4S2
• Molecular Weight: 602.14 g/mol
• Exact Mass: 601.09
• IUPAC Name: N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(Cc5ccccc5)S(=O)(=O)c5ccc(Cl)cc5)C4=O)cc3)sc2c1
• InChI: InChI=1S/C31H24ClN3O4S2/c1-20-7-16-26-28(17-20)40-30(33-26)22-8-12-24(13-9-22)35-29(36)18-27(31(35)37)34(19-21-5-3-2-4-6-21)41(38,39)25-14-10-23(32)11-15-25/h2-17,27H,18-19H2,1H3
• InChIKey: BIJUZAGBDWKQKM-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 87.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.14
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The IUPAC name of N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23914940) is N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

What is the SMILES notation for N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The canonical SMILES for N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(Cc5ccccc5)S(=O)(=O)c5ccc(Cl)cc5)C4=O)cc3)sc2c1.

What is the InChIKey of N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The InChIKey is BIJUZAGBDWKQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O4S2/c1-20-7-16-26-28(17-20)40-30(33-26)22-8-12-24(13-9-22)35-29(36)18-27(31(35)37)34(19-21-5-3-2-4-6-21)41(38,39)25-14-10-23(32)11-15-25/h2-17,27H,18-19H2,1H3.

What are the key properties of N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 602.14 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-chloro-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23914940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).