[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

C22H15ClN2O5S — CID 126081829

IUPAC[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H15ClN2O5S/c23-17-6-11-21(30-31(28,29)20-4-2-1-3-5-20)15(13-17)12-16(14-24)22(27)25-18-7-9-19(26)10-8-18/h1-13,26H,(H,25,27)/b16-12+
InChIKeyYYTLFLXINBEMMR-FOWTUZBSSA-N
MW454.89 g/mol
LogP4.36
Rot. Bonds6

About [4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 126081829) has the molecular formula C22H15ClN2O5S and a molecular weight of 454.89 g/mol. Its IUPAC name is [4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
PubChem CID126081829
Molecular FormulaC22H15ClN2O5S
Molecular Weight454.89 g/mol
Exact Mass454.04
IUPAC Name[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C22H15ClN2O5S/c23-17-6-11-21(30-31(28,29)20-4-2-1-3-5-20)15(13-17)12-16(14-24)22(27)25-18-7-9-19(26)10-8-18/h1-13,26H,(H,25,27)/b16-12+
InChIKeyYYTLFLXINBEMMR-FOWTUZBSSA-N
XLogP4.36
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076256
[2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078705
[4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126069786
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126078576
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126080918
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 96892840
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 3289617
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966
(E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126269666
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052311
(E)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126256079
[2,4-dibromo-6-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070179

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The IUPAC name of [4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 126081829) is [4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is N#C/C(=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of [4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The InChIKey is YYTLFLXINBEMMR-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H15ClN2O5S/c23-17-6-11-21(30-31(28,29)20-4-2-1-3-5-20)15(13-17)12-16(14-24)22(27)25-18-7-9-19(26)10-8-18/h1-13,26H,(H,25,27)/b16-12+.
What are the key properties of [4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 454.89 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126081829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).