ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate

C18H21ClFNO6S — CID 24897627

IUPACethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)N(COC(C)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C18H21ClFNO6S/c1-3-26-18(23)14-6-4-5-7-17(14)28(24,25)21(11-27-12(2)22)16-9-8-13(20)10-15(16)19/h6,8-10,17H,3-5,7,11H2,1-2H3
InChIKeyUMOGLRRTYMVPTC-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.18
Rot. Bonds7

About ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate

ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (PubChem CID 24897627) has the molecular formula C18H21ClFNO6S and a molecular weight of 433.89 g/mol. Its IUPAC name is ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
PubChem CID24897627
Molecular FormulaC18H21ClFNO6S
Molecular Weight433.89 g/mol
Exact Mass433.08
IUPAC Nameethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)N(COC(C)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C18H21ClFNO6S/c1-3-26-18(23)14-6-4-5-7-17(14)28(24,25)21(11-27-12(2)22)16-9-8-13(20)10-15(16)19/h6,8-10,17H,3-5,7,11H2,1-2H3
InChIKeyUMOGLRRTYMVPTC-UHFFFAOYSA-N
XLogP3.18
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-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-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (CID 24897627) is ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)N(COC(C)=O)c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The InChIKey is UMOGLRRTYMVPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO6S/c1-3-26-18(23)14-6-4-5-7-17(14)28(24,25)21(11-27-12(2)22)16-9-8-13(20)10-15(16)19/h6,8-10,17H,3-5,7,11H2,1-2H3.
What are the key properties of ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate has a molecular weight of 433.89 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 24897627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).