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

C22H21ClFNO5S — CID 5227324

IUPACethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1c(F)cccc1Cl
InChIInChI=1S/C22H21ClFNO5S/c1-3-30-22(27)21-16(20-17(23)8-5-9-18(20)24)11-14(12-19(21)26)13-6-4-7-15(10-13)25-31(2,28)29/h4-10,12,16,21,25H,3,11H2,1-2H3
InChIKeyRBDDOBJKAVBXPW-UHFFFAOYSA-N
MW465.93 g/mol
LogP4.17
Rot. Bonds6

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

ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 5227324) has the molecular formula C22H21ClFNO5S and a molecular weight of 465.93 g/mol. Its IUPAC name is ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID5227324
Molecular FormulaC22H21ClFNO5S
Molecular Weight465.93 g/mol
Exact Mass465.08
IUPAC Nameethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1c(F)cccc1Cl
InChIInChI=1S/C22H21ClFNO5S/c1-3-30-22(27)21-16(20-17(23)8-5-9-18(20)24)11-14(12-19(21)26)13-6-4-7-15(10-13)25-31(2,28)29/h4-10,12,16,21,25H,3,11H2,1-2H3
InChIKeyRBDDOBJKAVBXPW-UHFFFAOYSA-N
XLogP4.17
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate (CID 5227324) is ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)CC1c1c(F)cccc1Cl.
What is the InChIKey of ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is RBDDOBJKAVBXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO5S/c1-3-30-22(27)21-16(20-17(23)8-5-9-18(20)24)11-14(12-19(21)26)13-6-4-7-15(10-13)25-31(2,28)29/h4-10,12,16,21,25H,3,11H2,1-2H3.
What are the key properties of ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 465.93 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-chloro-6-fluorophenyl)-4-[3-(methanesulfonamido)phenyl]-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 5227324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).