[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

C20H18N4O9S3 — CID 23936280

About [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 23936280) has the molecular formula C20H18N4O9S3 and a molecular weight of 554.58 g/mol. Its IUPAC name is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

• Compound Name: [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
• PubChem CID: 23936280
• Molecular Formula: C20H18N4O9S3
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.02
• IUPAC Name: [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
• SMILES: CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
• InChI: InChI=1S/C20H18N4O9S3/c1-23(2)36(31,32)16-7-3-13(4-8-16)19(26)33-12-17(25)22-20-21-11-18(34-20)35(29,30)15-9-5-14(6-10-15)24(27)28/h3-11H,12H2,1-2H3,(H,21,22,25)
• InChIKey: RVAWWRDQAHRKEW-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 182.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?

The IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 23936280) is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

What is the SMILES notation for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?

The canonical SMILES for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1.

What is the InChIKey of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?

The InChIKey is RVAWWRDQAHRKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O9S3/c1-23(2)36(31,32)16-7-3-13(4-8-16)19(26)33-12-17(25)22-20-21-11-18(34-20)35(29,30)15-9-5-14(6-10-15)24(27)28/h3-11H,12H2,1-2H3,(H,21,22,25).

What are the key properties of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 554.58 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 23936280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).