[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

C22H15N3O6S — CID 126078386

IUPAC[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N3O6S/c23-15-17(22(26)24-18-8-6-9-19(14-18)25(27)28)13-16-7-4-5-12-21(16)31-32(29,30)20-10-2-1-3-11-20/h1-14H,(H,24,26)/b17-13+
InChIKeyUDTPBDYPQZZOAY-GHRIWEEISA-N
MW449.44 g/mol
LogP3.91
Rot. Bonds7

About [2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 126078386) has the molecular formula C22H15N3O6S and a molecular weight of 449.44 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
PubChem CID126078386
Molecular FormulaC22H15N3O6S
Molecular Weight449.44 g/mol
Exact Mass449.07
IUPAC Name[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N3O6S/c23-15-17(22(26)24-18-8-6-9-19(14-18)25(27)28)13-16-7-4-5-12-21(16)31-32(29,30)20-10-2-1-3-11-20/h1-14H,(H,24,26)/b17-13+
InChIKeyUDTPBDYPQZZOAY-GHRIWEEISA-N
XLogP3.91
TPSA139.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 96892840
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076395
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126233396
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126080918
[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate
CID 3359164
[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076256
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
[2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 4205097
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
(Z)-2-cyano-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 916320

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 126078386) is [2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is N#C/C(=C\c1ccccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The InChIKey is UDTPBDYPQZZOAY-GHRIWEEISA-N. The full InChI is InChI=1S/C22H15N3O6S/c23-15-17(22(26)24-18-8-6-9-19(14-18)25(27)28)13-16-7-4-5-12-21(16)31-32(29,30)20-10-2-1-3-11-20/h1-14H,(H,24,26)/b17-13+.
What are the key properties of [2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 449.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126078386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).