2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide

C17H15N3O6S3 — CID 25331203

IUPAC2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c1
InChIInChI=1S/C17H15N3O6S3/c1-11-3-4-12(2)15(9-11)29(25,26)19-17-18-10-16(27-17)28(23,24)14-7-5-13(6-8-14)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKeySHXRVFWVGZGTCM-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.30
Rot. Bonds6

About 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide

2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 25331203) has the molecular formula C17H15N3O6S3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID25331203
Molecular FormulaC17H15N3O6S3
Molecular Weight453.52 g/mol
Exact Mass453.01
IUPAC Name2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c1
InChIInChI=1S/C17H15N3O6S3/c1-11-3-4-12(2)15(9-11)29(25,26)19-17-18-10-16(27-17)28(23,24)14-7-5-13(6-8-14)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKeySHXRVFWVGZGTCM-UHFFFAOYSA-N
XLogP3.30
TPSA136.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
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 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
2,5-dichloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide
CID 5157232
2-(dimethylsulfamoylamino)-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 3288705
2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 20795960
4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 4266269
3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 18573135
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 25037366
N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide
CID 5070068
2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 6892752
2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575093

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide (CID 25331203) is 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c1.
What is the InChIKey of 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is SHXRVFWVGZGTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S3/c1-11-3-4-12(2)15(9-11)29(25,26)19-17-18-10-16(27-17)28(23,24)14-7-5-13(6-8-14)20(21)22/h3-10H,1-2H3,(H,18,19).
What are the key properties of 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide?
2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 25331203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).