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

C18H18N6O5S — CID 25102437

IUPACN-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O5S/c1-12-4-6-14(30(28,29)22(2)3)9-15(12)21-18(25)13-5-7-16(17(8-13)24(26)27)23-11-19-10-20-23/h4-11H,1-3H3,(H,21,25)
InChIKeyVWCVDLZUORVJNV-UHFFFAOYSA-N
MW430.45 g/mol
LogP1.99
Rot. Bonds6

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

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 25102437) has the molecular formula C18H18N6O5S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID25102437
Molecular FormulaC18H18N6O5S
Molecular Weight430.45 g/mol
Exact Mass430.11
IUPAC NameN-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O5S/c1-12-4-6-14(30(28,29)22(2)3)9-15(12)21-18(25)13-5-7-16(17(8-13)24(26)27)23-11-19-10-20-23/h4-11H,1-3H3,(H,21,25)
InChIKeyVWCVDLZUORVJNV-UHFFFAOYSA-N
XLogP1.99
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 51.99
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-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818119
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-(2-tert-butylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24983025
N-(3,4-difluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25162576

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 25102437) is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is VWCVDLZUORVJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O5S/c1-12-4-6-14(30(28,29)22(2)3)9-15(12)21-18(25)13-5-7-16(17(8-13)24(26)27)23-11-19-10-20-23/h4-11H,1-3H3,(H,21,25).
What are the key properties of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 430.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 25102437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).