4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide

C22H16N4O6S2 — CID 46497692

IUPAC4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(-c3csc(-c4ccccc4)n3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O6S2/c1-14-20(25(27)28)11-18(12-21(14)26(29)30)34(31,32)24-17-9-5-8-16(10-17)19-13-33-22(23-19)15-6-3-2-4-7-15/h2-13,24H,1H3
InChIKeyGGTIBKQEUANYHL-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.40
Rot. Bonds7

About 4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide

4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide (PubChem CID 46497692) has the molecular formula C22H16N4O6S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
PubChem CID46497692
Molecular FormulaC22H16N4O6S2
Molecular Weight496.53 g/mol
Exact Mass496.05
IUPAC Name4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(-c3csc(-c4ccccc4)n3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O6S2/c1-14-20(25(27)28)11-18(12-21(14)26(29)30)34(31,32)24-17-9-5-8-16(10-17)19-13-33-22(23-19)15-6-3-2-4-7-15/h2-13,24H,1H3
InChIKeyGGTIBKQEUANYHL-UHFFFAOYSA-N
XLogP5.40
TPSA145.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.40
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'}

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Related Compounds

3-nitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286278
3-chloro-4-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286270
3,4-difluoro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286228
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122286129
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 684183
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615
1,2-dimethyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]imidazole-4-sulfonamide
CID 122286251
4-methyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 108784245
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 18575938
4-methyl-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 108784217
5-chloro-2-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286211
4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide
CID 43985816

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide (CID 46497692) is 4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide is Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(-c3csc(-c4ccccc4)n3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide?
The InChIKey is GGTIBKQEUANYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O6S2/c1-14-20(25(27)28)11-18(12-21(14)26(29)30)34(31,32)24-17-9-5-8-16(10-17)19-13-33-22(23-19)15-6-3-2-4-7-15/h2-13,24H,1H3.
What are the key properties of 4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide?
4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide has a molecular weight of 496.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46497692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).