[2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

C23H19N3O7S — CID 6218496

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H19N3O7S/c27-22(24-20-8-4-5-9-21(20)26(29)30)16-33-23(28)18-10-12-19(13-11-18)25-34(31,32)15-14-17-6-2-1-3-7-17/h1-15,25H,16H2,(H,24,27)/b15-14+
InChIKeySEEQNJKFUHZFRL-CCEZHUSRSA-N
MW481.49 g/mol
LogP3.80
Rot. Bonds9

About [2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

[2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (PubChem CID 6218496) has the molecular formula C23H19N3O7S and a molecular weight of 481.49 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
PubChem CID6218496
Molecular FormulaC23H19N3O7S
Molecular Weight481.49 g/mol
Exact Mass481.09
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESO=C(COC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H19N3O7S/c27-22(24-20-8-4-5-9-21(20)26(29)30)16-33-23(28)18-10-12-19(13-11-18)25-34(31,32)15-14-17-6-2-1-3-7-17/h1-15,25H,16H2,(H,24,27)/b15-14+
InChIKeySEEQNJKFUHZFRL-CCEZHUSRSA-N
XLogP3.80
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 6216805
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate
CID 4840837
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754
ethyl 4-[[4-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]benzoate
CID 24640952
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 29143572
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558731

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (CID 6218496) is [2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is O=C(COC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The InChIKey is SEEQNJKFUHZFRL-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H19N3O7S/c27-22(24-20-8-4-5-9-21(20)26(29)30)16-33-23(28)18-10-12-19(13-11-18)25-34(31,32)15-14-17-6-2-1-3-7-17/h1-15,25H,16H2,(H,24,27)/b15-14+.
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
[2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate has a molecular weight of 481.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is sourced from PubChem (CID 6218496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).