[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate

C22H14BrClN2O4S — CID 126078576

IUPAC[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
SMILESN#C/C(=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H14BrClN2O4S/c23-17-6-11-21(30-31(28,29)20-9-7-18(24)8-10-20)15(13-17)12-16(14-25)22(27)26-19-4-2-1-3-5-19/h1-13H,(H,26,27)/b16-12+
InChIKeyMMCXABPPQCMCBM-FOWTUZBSSA-N
MW517.79 g/mol
LogP5.42
Rot. Bonds6

About [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate

[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate (PubChem CID 126078576) has the molecular formula C22H14BrClN2O4S and a molecular weight of 517.79 g/mol. Its IUPAC name is [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
PubChem CID126078576
Molecular FormulaC22H14BrClN2O4S
Molecular Weight517.79 g/mol
Exact Mass515.95
IUPAC Name[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
SMILESN#C/C(=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H14BrClN2O4S/c23-17-6-11-21(30-31(28,29)20-9-7-18(24)8-10-20)15(13-17)12-16(14-25)22(27)26-19-4-2-1-3-5-19/h1-13H,(H,26,27)/b16-12+
InChIKeyMMCXABPPQCMCBM-FOWTUZBSSA-N
XLogP5.42
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.79
LogP ≤ 55.42
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] 4-chlorobenzenesulfonate
CID 126080918
[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126069407
[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076256
[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126081829
[2,4-dibromo-6-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070179
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 96892840
[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
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 3289617
[2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126071782
(E)-3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126090203

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate (CID 126078576) is [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate is N#C/C(=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate?
The InChIKey is MMCXABPPQCMCBM-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H14BrClN2O4S/c23-17-6-11-21(30-31(28,29)20-9-7-18(24)8-10-20)15(13-17)12-16(14-25)22(27)26-19-4-2-1-3-5-19/h1-13H,(H,26,27)/b16-12+.
What are the key properties of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate?
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate has a molecular weight of 517.79 g/mol, XLogP of 5.42, 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]-4-bromophenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126078576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).