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

C18H18N6O6S — CID 55983686

IUPACN-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H18N6O6S/c1-3-31(28,29)22-14-6-5-13(9-17(14)30-2)21-18(25)12-4-7-15(16(8-12)24(26)27)23-11-19-10-20-23/h4-11,22H,3H2,1-2H3,(H,21,25)
InChIKeyFYUMYYWYXDFIPZ-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.20
Rot. Bonds8

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

N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 55983686) has the molecular formula C18H18N6O6S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID55983686
Molecular FormulaC18H18N6O6S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC NameN-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H18N6O6S/c1-3-31(28,29)22-14-6-5-13(9-17(14)30-2)21-18(25)12-4-7-15(16(8-12)24(26)27)23-11-19-10-20-23/h4-11,22H,3H2,1-2H3,(H,21,25)
InChIKeyFYUMYYWYXDFIPZ-UHFFFAOYSA-N
XLogP2.20
TPSA158.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
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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Related Compounds

N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31871909
4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide
CID 155561273
N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37258902
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
CID 55965177
N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
CID 1473823
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465
3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 55983686) is N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is FYUMYYWYXDFIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6S/c1-3-31(28,29)22-14-6-5-13(9-17(14)30-2)21-18(25)12-4-7-15(16(8-12)24(26)27)23-11-19-10-20-23/h4-11,22H,3H2,1-2H3,(H,21,25).
What are the key properties of N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 446.45 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 55983686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).