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

C28H26ClN3O6S2 — CID 23998639

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

4-chloro-N-(2,2-dimethoxyethyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23998639) has the molecular formula C28H26ClN3O6S2 and a molecular weight of 600.12 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethoxyethyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(2,2-dimethoxyethyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 23998639
• Molecular Formula: C28H26ClN3O6S2
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.10
• IUPAC Name: 4-chloro-N-(2,2-dimethoxyethyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• SMILES: COC(CN(C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O)S(=O)(=O)c1ccc(Cl)cc1)OC
• InChI: InChI=1S/C28H26ClN3O6S2/c1-17-4-13-22-24(14-17)39-27(30-22)18-5-9-20(10-6-18)32-25(33)15-23(28(32)34)31(16-26(37-2)38-3)40(35,36)21-11-7-19(29)8-12-21/h4-14,23,26H,15-16H2,1-3H3
• InChIKey: VESFKAKQEHZFLO-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 106.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-(2,2-dimethoxyethyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23998639) is 4-chloro-N-(2,2-dimethoxyethyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-(2,2-dimethoxyethyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is COC(CN(C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O)S(=O)(=O)c1ccc(Cl)cc1)OC.

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

The InChIKey is VESFKAKQEHZFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O6S2/c1-17-4-13-22-24(14-17)39-27(30-22)18-5-9-20(10-6-18)32-25(33)15-23(28(32)34)31(16-26(37-2)38-3)40(35,36)21-11-7-19(29)8-12-21/h4-14,23,26H,15-16H2,1-3H3.

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

4-chloro-N-(2,2-dimethoxyethyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 600.12 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(2,2-dimethoxyethyl)-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23998639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).