N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide

C31H32N4O5S2 — CID 23830712

About N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide

N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 23830712) has the molecular formula C31H32N4O5S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide
• PubChem CID: 23830712
• Molecular Formula: C31H32N4O5S2
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.18
• IUPAC Name: N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide
• SMILES: CCC(C)(C)N(C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O)S(=O)(=O)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C31H32N4O5S2/c1-6-31(4,5)35(42(39,40)24-14-10-22(11-15-24)32-20(3)36)26-18-28(37)34(30(26)38)23-12-8-21(9-13-23)29-33-25-16-7-19(2)17-27(25)41-29/h7-17,26H,6,18H2,1-5H3,(H,32,36)
• InChIKey: GFGJYJZLLHXMSP-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide (CID 23830712) is N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide is CCC(C)(C)N(C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O)S(=O)(=O)c1ccc(NC(C)=O)cc1.

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

The InChIKey is GFGJYJZLLHXMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5S2/c1-6-31(4,5)35(42(39,40)24-14-10-22(11-15-24)32-20(3)36)26-18-28(37)34(30(26)38)23-12-8-21(9-13-23)29-33-25-16-7-19(2)17-27(25)41-29/h7-17,26H,6,18H2,1-5H3,(H,32,36).

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

N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 604.75 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-(2-methylbutan-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 23830712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).