ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate

C27H25ClN2O4S — CID 134105057

IUPACethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1/C(=N\NS(=O)(=O)c2ccccc2)C=C(c2ccccc2)CC1c1ccccc1Cl
InChIInChI=1S/C27H25ClN2O4S/c1-2-34-27(31)26-23(22-15-9-10-16-24(22)28)17-20(19-11-5-3-6-12-19)18-25(26)29-30-35(32,33)21-13-7-4-8-14-21/h3-16,18,23,26,30H,2,17H2,1H3/b29-25-
InChIKeyRZTFYMFVPVEUCP-GNVQSUKOSA-N
MW509.03 g/mol
LogP5.42
Rot. Bonds7

About ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate

ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 134105057) has the molecular formula C27H25ClN2O4S and a molecular weight of 509.03 g/mol. Its IUPAC name is ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate
PubChem CID134105057
Molecular FormulaC27H25ClN2O4S
Molecular Weight509.03 g/mol
Exact Mass508.12
IUPAC Nameethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1/C(=N\NS(=O)(=O)c2ccccc2)C=C(c2ccccc2)CC1c1ccccc1Cl
InChIInChI=1S/C27H25ClN2O4S/c1-2-34-27(31)26-23(22-15-9-10-16-24(22)28)17-20(19-11-5-3-6-12-19)18-25(26)29-30-35(32,33)21-13-7-4-8-14-21/h3-16,18,23,26,30H,2,17H2,1H3/b29-25-
InChIKeyRZTFYMFVPVEUCP-GNVQSUKOSA-N
XLogP5.42
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(2-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3373639
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571
ethyl 2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)cyclohex-3-ene-1-carboxylate
CID 71570355
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 134162600
ethyl (1S,2R,3R,4R)-2,4-bis(2-chlorophenyl)-3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-oxocyclohexane-1-carboxylate
CID 11851121
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl (1R,6S)-6-(2-chloro-4-fluorophenyl)-4-(4-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 124887697
ethyl 6-(3-methylphenyl)-2-oxo-4-(4-phenylphenyl)cyclohex-3-ene-1-carboxylate
CID 11212031
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377
ethyl 3-amino-3-(benzenesulfonylhydrazinylidene)propanoate
CID 5192357

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate (CID 134105057) is ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1/C(=N\NS(=O)(=O)c2ccccc2)C=C(c2ccccc2)CC1c1ccccc1Cl.
What is the InChIKey of ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is RZTFYMFVPVEUCP-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H25ClN2O4S/c1-2-34-27(31)26-23(22-15-9-10-16-24(22)28)17-20(19-11-5-3-6-12-19)18-25(26)29-30-35(32,33)21-13-7-4-8-14-21/h3-16,18,23,26,30H,2,17H2,1H3/b29-25-.
What are the key properties of ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate?
ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 509.03 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(benzenesulfonylhydrazinylidene)-6-(2-chlorophenyl)-4-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134105057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).