4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide

C16H14N4O6S3 — CID 2216490

IUPAC4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O6S3/c1-11-2-7-15(14(10-11)20(21)22)29(25,26)18-12-3-5-13(6-4-12)28(23,24)19-16-17-8-9-27-16/h2-10,18H,1H3,(H,17,19)
InChIKeyJSTYRNLZQMDVCH-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.96
Rot. Bonds7

About 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide

4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide (PubChem CID 2216490) has the molecular formula C16H14N4O6S3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
PubChem CID2216490
Molecular FormulaC16H14N4O6S3
Molecular Weight454.51 g/mol
Exact Mass454.01
IUPAC Name4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O6S3/c1-11-2-7-15(14(10-11)20(21)22)29(25,26)18-12-3-5-13(6-4-12)28(23,24)19-16-17-8-9-27-16/h2-10,18H,1H3,(H,17,19)
InChIKeyJSTYRNLZQMDVCH-UHFFFAOYSA-N
XLogP2.96
TPSA148.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide (CID 2216490) is 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide?
The InChIKey is JSTYRNLZQMDVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6S3/c1-11-2-7-15(14(10-11)20(21)22)29(25,26)18-12-3-5-13(6-4-12)28(23,24)19-16-17-8-9-27-16/h2-10,18H,1H3,(H,17,19).
What are the key properties of 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide?
4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2216490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).