[4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate

C22H17N5O6S — CID 25162075

IUPAC[4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCN(c1ccc(OC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H17N5O6S/c1-25(34(31,32)19-5-3-2-4-6-19)17-8-10-18(11-9-17)33-22(28)16-7-12-20(21(13-16)27(29)30)26-15-23-14-24-26/h2-15H,1H3
InChIKeyVZKLZBOYBUXEPZ-UHFFFAOYSA-N
MW479.47 g/mol
LogP3.22
Rot. Bonds7

About [4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate

[4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 25162075) has the molecular formula C22H17N5O6S and a molecular weight of 479.47 g/mol. Its IUPAC name is [4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID25162075
Molecular FormulaC22H17N5O6S
Molecular Weight479.47 g/mol
Exact Mass479.09
IUPAC Name[4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCN(c1ccc(OC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H17N5O6S/c1-25(34(31,32)19-5-3-2-4-6-19)17-8-10-18(11-9-17)33-22(28)16-7-12-20(21(13-16)27(29)30)26-15-23-14-24-26/h2-15H,1H3
InChIKeyVZKLZBOYBUXEPZ-UHFFFAOYSA-N
XLogP3.22
TPSA137.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propan-2-ylphenyl) 3-nitro-4-(1,2,4-triazol-1-yl)benzoate
CID 86978714
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
N-[(2-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213
N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51192381
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38506829
N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440

Frequently Asked Questions

What is the IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate (CID 25162075) is [4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate is CN(c1ccc(OC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is VZKLZBOYBUXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O6S/c1-25(34(31,32)19-5-3-2-4-6-19)17-8-10-18(11-9-17)33-22(28)16-7-12-20(21(13-16)27(29)30)26-15-23-14-24-26/h2-15H,1H3.
What are the key properties of [4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate?
[4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 479.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(methyl)amino]phenyl] 3-nitro-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 25162075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).