[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

C22H14BrN3O6S — CID 126076395

IUPAC[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H14BrN3O6S/c23-20-12-15(9-10-21(20)32-33(30,31)19-7-2-1-3-8-19)11-16(14-24)22(27)25-17-5-4-6-18(13-17)26(28)29/h1-13H,(H,25,27)/b16-11+
InChIKeyZEMVZEABELWYRD-LFIBNONCSA-N
MW528.34 g/mol
LogP4.67
Rot. Bonds7

About [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 126076395) has the molecular formula C22H14BrN3O6S and a molecular weight of 528.34 g/mol. Its IUPAC name is [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
PubChem CID126076395
Molecular FormulaC22H14BrN3O6S
Molecular Weight528.34 g/mol
Exact Mass526.98
IUPAC Name[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H14BrN3O6S/c23-20-12-15(9-10-21(20)32-33(30,31)19-7-2-1-3-8-19)11-16(14-24)22(27)25-17-5-4-6-18(13-17)26(28)29/h1-13H,(H,25,27)/b16-11+
InChIKeyZEMVZEABELWYRD-LFIBNONCSA-N
XLogP4.67
TPSA139.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.34
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078386
3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 3716961
(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126092281
3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 5209209
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126088398
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
3-(4-butoxy-3-ethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 4009961
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
CID 126090760
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The IUPAC name of [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 126076395) is [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is N#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The InChIKey is ZEMVZEABELWYRD-LFIBNONCSA-N. The full InChI is InChI=1S/C22H14BrN3O6S/c23-20-12-15(9-10-21(20)32-33(30,31)19-7-2-1-3-8-19)11-16(14-24)22(27)25-17-5-4-6-18(13-17)26(28)29/h1-13H,(H,25,27)/b16-11+.
What are the key properties of [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 528.34 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126076395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).