N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C17H16N6O5S — CID 24980442

IUPACN-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N6O5S/c1-21(2)29(27,28)14-5-3-4-13(9-14)20-17(24)12-6-7-15(16(8-12)23(25)26)22-11-18-10-19-22/h3-11H,1-2H3,(H,20,24)
InChIKeyDZSWXSBAQJXPMI-UHFFFAOYSA-N
MW416.42 g/mol
LogP1.68
Rot. Bonds6

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

N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24980442) has the molecular formula C17H16N6O5S and a molecular weight of 416.42 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24980442
Molecular FormulaC17H16N6O5S
Molecular Weight416.42 g/mol
Exact Mass416.09
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N6O5S/c1-21(2)29(27,28)14-5-3-4-13(9-14)20-17(24)12-6-7-15(16(8-12)23(25)26)22-11-18-10-19-22/h3-11H,1-2H3,(H,20,24)
InChIKeyDZSWXSBAQJXPMI-UHFFFAOYSA-N
XLogP1.68
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24980442) is N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is DZSWXSBAQJXPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O5S/c1-21(2)29(27,28)14-5-3-4-13(9-14)20-17(24)12-6-7-15(16(8-12)23(25)26)22-11-18-10-19-22/h3-11H,1-2H3,(H,20,24).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 416.42 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24980442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).