4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide

C15H12N6O5S — CID 3662701

IUPAC4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N6O5S/c22-14(18-15-16-9-17-19-15)10-4-6-11(7-5-10)20-27(25,26)13-3-1-2-12(8-13)21(23)24/h1-9,20H,(H2,16,17,18,19,22)
InChIKeySECDMUXPBBFQEJ-UHFFFAOYSA-N
MW388.37 g/mol
LogP1.77
Rot. Bonds6

About 4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide

4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 3662701) has the molecular formula C15H12N6O5S and a molecular weight of 388.37 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID3662701
Molecular FormulaC15H12N6O5S
Molecular Weight388.37 g/mol
Exact Mass388.06
IUPAC Name4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H12N6O5S/c22-14(18-15-16-9-17-19-15)10-4-6-11(7-5-10)20-27(25,26)13-3-1-2-12(8-13)21(23)24/h1-9,20H,(H2,16,17,18,19,22)
InChIKeySECDMUXPBBFQEJ-UHFFFAOYSA-N
XLogP1.77
TPSA159.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3807378
N-(3-hydroxy-2-pyridinyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 18109617
4-[(3-nitrophenyl)sulfonylamino]-N-(5-phenyl-2-pyridinyl)benzamide
CID 55951039
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
N-(3-ethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 46650990
N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 110604241
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid
CID 161248412
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 112770780
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 27605649

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 3662701) is 4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide is O=C(Nc1ncn[nH]1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is SECDMUXPBBFQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O5S/c22-14(18-15-16-9-17-19-15)10-4-6-11(7-5-10)20-27(25,26)13-3-1-2-12(8-13)21(23)24/h1-9,20H,(H2,16,17,18,19,22).
What are the key properties of 4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide?
4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 388.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)sulfonylamino]-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 3662701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).