N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C20H22N6O5S — CID 24818119

IUPACN-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)ccc1C
InChIInChI=1S/C20H22N6O5S/c1-4-24(5-2)32(30,31)19-11-16(8-6-14(19)3)23-20(27)15-7-9-17(18(10-15)26(28)29)25-13-21-12-22-25/h6-13H,4-5H2,1-3H3,(H,23,27)
InChIKeyOXICZWYGYDPQED-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.77
Rot. Bonds8

About N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24818119) has the molecular formula C20H22N6O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24818119
Molecular FormulaC20H22N6O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)ccc1C
InChIInChI=1S/C20H22N6O5S/c1-4-24(5-2)32(30,31)19-11-16(8-6-14(19)3)23-20(27)15-7-9-17(18(10-15)26(28)29)25-13-21-12-22-25/h6-13H,4-5H2,1-3H3,(H,23,27)
InChIKeyOXICZWYGYDPQED-UHFFFAOYSA-N
XLogP2.77
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.77
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-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687403
N-(2,5-difluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687410
[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24818004
N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818094
N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979122
[4-(2-Fluorophenyl)sulfonylpiperazino]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24979214
3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 24979920
[4-(2,6-Difluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24981065
N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981900
N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 24982270
N-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24983025
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25102437

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24818119) is N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)ccc1C.
What is the InChIKey of N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is OXICZWYGYDPQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5S/c1-4-24(5-2)32(30,31)19-11-16(8-6-14(19)3)23-20(27)15-7-9-17(18(10-15)26(28)29)25-13-21-12-22-25/h6-13H,4-5H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 458.50 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24818119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).