[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate

C24H17Br2ClN2O4S — CID 126070199

IUPAC[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H17Br2ClN2O4S/c1-14-4-3-5-22(15(14)2)29-24(30)17(13-28)10-16-11-18(25)12-21(26)23(16)33-34(31,32)20-8-6-19(27)7-9-20/h3-12H,1-2H3,(H,29,30)/b17-10+
InChIKeyDVCQCMRSCJOJND-LICLKQGHSA-N
MW624.74 g/mol
LogP6.80
Rot. Bonds6

About [2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate

[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126070199) has the molecular formula C24H17Br2ClN2O4S and a molecular weight of 624.74 g/mol. Its IUPAC name is [2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126070199
Molecular FormulaC24H17Br2ClN2O4S
Molecular Weight624.74 g/mol
Exact Mass621.90
IUPAC Name[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H17Br2ClN2O4S/c1-14-4-3-5-22(15(14)2)29-24(30)17(13-28)10-16-11-18(25)12-21(26)23(16)33-34(31,32)20-8-6-19(27)7-9-20/h3-12H,1-2H3,(H,29,30)/b17-10+
InChIKeyDVCQCMRSCJOJND-LICLKQGHSA-N
XLogP6.80
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 56.80
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

[2,4-dibromo-6-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 126065542
[2,4-dibromo-6-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070179
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126056509
[2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126071782
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate
CID 126079594
[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126079026
[2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126074372
[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126082203
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126275379
(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 126032921
(Z)-N-(3-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126262361
3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 3932348

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (CID 126070199) is [2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Br)cc(Br)c2OS(=O)(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of [2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is DVCQCMRSCJOJND-LICLKQGHSA-N. The full InChI is InChI=1S/C24H17Br2ClN2O4S/c1-14-4-3-5-22(15(14)2)29-24(30)17(13-28)10-16-11-18(25)12-21(26)23(16)33-34(31,32)20-8-6-19(27)7-9-20/h3-12H,1-2H3,(H,29,30)/b17-10+.
What are the key properties of [2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 624.74 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126070199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).