N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C20H22N6O6S — CID 24981119

IUPACN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H22N6O6S/c1-4-24(5-2)33(30,31)15-7-9-19(32-3)16(11-15)23-20(27)14-6-8-17(18(10-14)26(28)29)25-13-21-12-22-25/h6-13H,4-5H2,1-3H3,(H,23,27)
InChIKeyIOWQWILZLTUKST-UHFFFAOYSA-N
MW474.50 g/mol
LogP2.47
Rot. Bonds9

About N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24981119) has the molecular formula C20H22N6O6S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24981119
Molecular FormulaC20H22N6O6S
Molecular Weight474.50 g/mol
Exact Mass474.13
IUPAC NameN-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H22N6O6S/c1-4-24(5-2)33(30,31)15-7-9-19(32-3)16(11-15)23-20(27)14-6-8-17(18(10-14)26(28)29)25-13-21-12-22-25/h6-13H,4-5H2,1-3H3,(H,23,27)
InChIKeyIOWQWILZLTUKST-UHFFFAOYSA-N
XLogP2.47
TPSA149.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24981119) is N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is IOWQWILZLTUKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6S/c1-4-24(5-2)33(30,31)15-7-9-19(32-3)16(11-15)23-20(27)14-6-8-17(18(10-14)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-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 474.50 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24981119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).