N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C16H12ClN5O5S — CID 24687400

IUPACN-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H12ClN5O5S/c1-28(26,27)11-3-4-12(17)13(7-11)20-16(23)10-2-5-14(15(6-10)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
InChIKeyTVTMMDGOYVVVGL-UHFFFAOYSA-N
MW421.82 g/mol
LogP2.48
Rot. Bonds5

About N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24687400) has the molecular formula C16H12ClN5O5S and a molecular weight of 421.82 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24687400
Molecular FormulaC16H12ClN5O5S
Molecular Weight421.82 g/mol
Exact Mass421.02
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H12ClN5O5S/c1-28(26,27)11-3-4-12(17)13(7-11)20-16(23)10-2-5-14(15(6-10)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
InChIKeyTVTMMDGOYVVVGL-UHFFFAOYSA-N
XLogP2.48
TPSA137.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 52.48
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

N-(4-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide
CID 1473795
N-(3-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide
CID 3818974
N-(2-chloro-5-methylsulfonylphenyl)-3-(tetrazol-1-yl)benzamide
CID 24686822
[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24818004
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818119
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979155
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979164
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25102437
N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24980442
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylsulfonylbenzamide
CID 9106498
N-[2-(difluoromethylsulfanyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9516396
2-chloro-5-methylsulfonyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 16294514

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24687400) is N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is TVTMMDGOYVVVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O5S/c1-28(26,27)11-3-4-12(17)13(7-11)20-16(23)10-2-5-14(15(6-10)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23).
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 421.82 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24687400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).