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

C22H16N2O4S — CID 96892840

IUPAC[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H16N2O4S/c23-16-18(22(25)24-19-10-3-1-4-11-19)15-17-9-7-8-14-21(17)28-29(26,27)20-12-5-2-6-13-20/h1-15H,(H,24,25)/b18-15+
InChIKeyRLXCJZWEDXSRJO-OBGWFSINSA-N
MW404.45 g/mol
LogP4.00
Rot. Bonds6

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

[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 96892840) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
PubChem CID96892840
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H16N2O4S/c23-16-18(22(25)24-19-10-3-1-4-11-19)15-17-9-7-8-14-21(17)28-29(26,27)20-12-5-2-6-13-20/h1-15H,(H,24,25)/b18-15+
InChIKeyRLXCJZWEDXSRJO-OBGWFSINSA-N
XLogP4.00
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.00
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-(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
[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078386
[2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 4205097
[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126081829
[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]-4,6-dibromophenyl] benzenesulfonate
CID 126079594
[4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126069786
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966
[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate
CID 3359164
[2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078705
2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 96892840) is [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate is N#C/C(=C\c1ccccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The InChIKey is RLXCJZWEDXSRJO-OBGWFSINSA-N. The full InChI is InChI=1S/C22H16N2O4S/c23-16-18(22(25)24-19-10-3-1-4-11-19)15-17-9-7-8-14-21(17)28-29(26,27)20-12-5-2-6-13-20/h1-15H,(H,24,25)/b18-15+.
What are the key properties of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 404.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 96892840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).