4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide

C17H12N4O7S2 — CID 4266269

IUPAC4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O7S2/c1-10-2-3-11(8-14(10)21(25)26)16(22)19-17-18-9-15(29-17)30(27,28)13-6-4-12(5-7-13)20(23)24/h2-9H,1H3,(H,18,19,22)
InChIKeyJXSJLUULHFOQCN-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.35
Rot. Bonds6

About 4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide

4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide (PubChem CID 4266269) has the molecular formula C17H12N4O7S2 and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
PubChem CID4266269
Molecular FormulaC17H12N4O7S2
Molecular Weight448.44 g/mol
Exact Mass448.01
IUPAC Name4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O7S2/c1-10-2-3-11(8-14(10)21(25)26)16(22)19-17-18-9-15(29-17)30(27,28)13-6-4-12(5-7-13)20(23)24/h2-9H,1H3,(H,18,19,22)
InChIKeyJXSJLUULHFOQCN-UHFFFAOYSA-N
XLogP3.35
TPSA162.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2318937
4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 5167159
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 2269968
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 3646812
N-[3-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154535
2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzenesulfonamide
CID 25331203
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 18573135
2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 26251785
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 23822134

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide (CID 4266269) is 4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is JXSJLUULHFOQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O7S2/c1-10-2-3-11(8-14(10)21(25)26)16(22)19-17-18-9-15(29-17)30(27,28)13-6-4-12(5-7-13)20(23)24/h2-9H,1H3,(H,18,19,22).
What are the key properties of 4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide?
4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 448.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4266269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).