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

C23H16BrClN2O4S — CID 126069407

IUPAC[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
SMILESN#C/C(=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H16BrClN2O4S/c24-19-6-11-22(31-32(29,30)21-9-7-20(25)8-10-21)17(13-19)12-18(14-26)23(28)27-15-16-4-2-1-3-5-16/h1-13H,15H2,(H,27,28)/b18-12+
InChIKeyFROAOVJWBNYQLM-LDADJPATSA-N
MW531.82 g/mol
LogP5.09
Rot. Bonds7

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

[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate (PubChem CID 126069407) has the molecular formula C23H16BrClN2O4S and a molecular weight of 531.82 g/mol. Its IUPAC name is [2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
PubChem CID126069407
Molecular FormulaC23H16BrClN2O4S
Molecular Weight531.82 g/mol
Exact Mass529.97
IUPAC Name[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
SMILESN#C/C(=C\c1cc(Br)ccc1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H16BrClN2O4S/c24-19-6-11-22(31-32(29,30)21-9-7-20(25)8-10-21)17(13-19)12-18(14-26)23(28)27-15-16-4-2-1-3-5-16/h1-13H,15H2,(H,27,28)/b18-12+
InChIKeyFROAOVJWBNYQLM-LDADJPATSA-N
XLogP5.09
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.82
LogP ≤ 55.09
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]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126078576
(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126273804
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126048987
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126080918
(E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 46371034
[4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126069786
[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126081829
[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076256
(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 92980434
[2,4-dibromo-6-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070179
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 8862977
2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid
CID 126258330

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate (CID 126069407) is [2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-[(E)-3-(benzylamino)-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)NCc1ccccc1.
What is the InChIKey of [2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate?
The InChIKey is FROAOVJWBNYQLM-LDADJPATSA-N. The full InChI is InChI=1S/C23H16BrClN2O4S/c24-19-6-11-22(31-32(29,30)21-9-7-20(25)8-10-21)17(13-19)12-18(14-26)23(28)27-15-16-4-2-1-3-5-16/h1-13H,15H2,(H,27,28)/b18-12+.
What are the key properties of [2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate?
[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate has a molecular weight of 531.82 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126069407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).