ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate

C22H22FNO5S — CID 4210622

IUPACethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1F
InChIInChI=1S/C22H22FNO5S/c1-3-29-22(26)21-18(17-9-4-5-10-19(17)23)12-15(13-20(21)25)14-7-6-8-16(11-14)24-30(2,27)28/h4-11,13,18,21,24H,3,12H2,1-2H3
InChIKeyVCPRVIHAABSKBX-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.52
Rot. Bonds6

About ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 4210622) has the molecular formula C22H22FNO5S and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID4210622
Molecular FormulaC22H22FNO5S
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC Nameethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1F
InChIInChI=1S/C22H22FNO5S/c1-3-29-22(26)21-18(17-9-4-5-10-19(17)23)12-15(13-20(21)25)14-7-6-8-16(11-14)24-30(2,27)28/h4-11,13,18,21,24H,3,12H2,1-2H3
InChIKeyVCPRVIHAABSKBX-UHFFFAOYSA-N
XLogP3.52
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)propane-1-sulfonamide
CID 53806740
Ethyl 4-(4-fluorophenyl)-6-(3-nitrophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 5173480
Ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
CID 5227324
Ethyl 4-[3-(methanesulfonamido)phenyl]-6-(2-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3980486
Ethyl 6-[(2,4-difluorophenyl)sulfamoyl]-3-phenylcyclohexene-1-carboxylate
CID 9953951
Ethyl 2-[3-fluoro-4-(metylsulfonylamino)phenyl]propionate
CID 24754385
N-[3-[[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide
CID 53772999
N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide
CID 54076020
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-fluorobenzenesulfonamide
CID 54550011
Ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-phenylpropanoate
CID 59637274
Ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-(4-methylphenyl)acetate
CID 59637277
Ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-(3-fluorophenyl)acetate
CID 59637284

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate (CID 4210622) is ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1F.
What is the InChIKey of ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is VCPRVIHAABSKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5S/c1-3-29-22(26)21-18(17-9-4-5-10-19(17)23)12-15(13-20(21)25)14-7-6-8-16(11-14)24-30(2,27)28/h4-11,13,18,21,24H,3,12H2,1-2H3.
What are the key properties of ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4210622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).