2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid

C21H15F3N4O6S — CID 4311350

IUPAC2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H15F3N4O6S/c22-21(23,24)16-7-3-1-5-13(16)12-25-26-18-10-9-14(11-19(18)28(31)32)35(33,34)27-17-8-4-2-6-15(17)20(29)30/h1-12,26-27H,(H,29,30)
InChIKeyRBPVMSDRIQRSOG-UHFFFAOYSA-N
MW508.43 g/mol
LogP4.56
Rot. Bonds8

About 2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid

2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 4311350) has the molecular formula C21H15F3N4O6S and a molecular weight of 508.43 g/mol. Its IUPAC name is 2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
PubChem CID4311350
Molecular FormulaC21H15F3N4O6S
Molecular Weight508.43 g/mol
Exact Mass508.07
IUPAC Name2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H15F3N4O6S/c22-21(23,24)16-7-3-1-5-13(16)12-25-26-18-10-9-14(11-19(18)28(31)32)35(33,34)27-17-8-4-2-6-15(17)20(29)30/h1-12,26-27H,(H,29,30)
InChIKeyRBPVMSDRIQRSOG-UHFFFAOYSA-N
XLogP4.56
TPSA151.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135881855
2-[[4-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6140567
2-[[4-[(2E)-2-[(3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135613890
2-[(Z)-[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]benzoic acid
CID 6303781
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
2-[[4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6051879
2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 4841574
2-[[4-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 26057808
2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 3490670
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 3768669
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
4-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135679677

Frequently Asked Questions

What is the IUPAC name of 2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid (CID 4311350) is 2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is RBPVMSDRIQRSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O6S/c22-21(23,24)16-7-3-1-5-13(16)12-25-26-18-10-9-14(11-19(18)28(31)32)35(33,34)27-17-8-4-2-6-15(17)20(29)30/h1-12,26-27H,(H,29,30).
What are the key properties of 2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid?
2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 508.43 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 4311350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).