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

C23H18N2O4S — CID 4205097

IUPAC[2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESCc1ccccc1NC(=O)C(C#N)=Cc1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H18N2O4S/c1-17-9-5-7-13-21(17)25-23(26)19(16-24)15-18-10-6-8-14-22(18)29-30(27,28)20-11-3-2-4-12-20/h2-15H,1H3,(H,25,26)
InChIKeyJHTWUNYIGZXKRX-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.31
Rot. Bonds6

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

[2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 4205097) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
PubChem CID4205097
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name[2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESCc1ccccc1NC(=O)C(C#N)=Cc1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H18N2O4S/c1-17-9-5-7-13-21(17)25-23(26)19(16-24)15-18-10-6-8-14-22(18)29-30(27,28)20-11-3-2-4-12-20/h2-15H,1H3,(H,25,26)
InChIKeyJHTWUNYIGZXKRX-UHFFFAOYSA-N
XLogP4.31
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076256
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126080918
[4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126069786
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
[2,4-dibromo-6-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 126065542
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078386
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 47005679
[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126079026
[4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126080389
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 7911761

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 4205097) is [2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is Cc1ccccc1NC(=O)C(C#N)=Cc1ccccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The InChIKey is JHTWUNYIGZXKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-17-9-5-7-13-21(17)25-23(26)19(16-24)15-18-10-6-8-14-22(18)29-30(27,28)20-11-3-2-4-12-20/h2-15H,1H3,(H,25,26).
What are the key properties of [2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
[2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 418.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 4205097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).