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

C23H15Br2ClN2O4S — CID 126082203

IUPAC[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1
InChIInChI=1S/C23H15Br2ClN2O4S/c1-14-2-6-18(7-3-14)28-23(29)16(13-27)10-15-11-20(24)22(21(25)12-15)32-33(30,31)19-8-4-17(26)5-9-19/h2-12H,1H3,(H,28,29)/b16-10+
InChIKeyYLOFLRYLMZFCFZ-MHWRWJLKSA-N
MW610.71 g/mol
LogP6.49
Rot. Bonds6

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

[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126082203) has the molecular formula C23H15Br2ClN2O4S and a molecular weight of 610.71 g/mol. Its IUPAC name is [2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126082203
Molecular FormulaC23H15Br2ClN2O4S
Molecular Weight610.71 g/mol
Exact Mass607.88
IUPAC Name[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1
InChIInChI=1S/C23H15Br2ClN2O4S/c1-14-2-6-18(7-3-14)28-23(29)16(13-27)10-15-11-20(24)22(21(25)12-15)32-33(30,31)19-8-4-17(26)5-9-19/h2-12H,1H3,(H,28,29)/b16-10+
InChIKeyYLOFLRYLMZFCFZ-MHWRWJLKSA-N
XLogP6.49
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.49
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-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3700421
[2-bromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126069798
[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081327
[2-bromo-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126078826
[2,4-dibromo-6-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070179
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
[3-[2-cyano-3-[4-[(4-methylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 4015003
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651
2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268946
(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225560
[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126079026
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (CID 126082203) is [2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is Cc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1.
What is the InChIKey of [2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is YLOFLRYLMZFCFZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H15Br2ClN2O4S/c1-14-2-6-18(7-3-14)28-23(29)16(13-27)10-15-11-20(24)22(21(25)12-15)32-33(30,31)19-8-4-17(26)5-9-19/h2-12H,1H3,(H,28,29)/b16-10+.
What are the key properties of [2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 610.71 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126082203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).