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

C15H17ClFNO4S — CID 87625798

IUPACethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)N(Cl)c1ccc(F)cc1
InChIInChI=1S/C15H17ClFNO4S/c1-2-22-15(19)13-5-3-4-6-14(13)23(20,21)18(16)12-9-7-11(17)8-10-12/h5,7-10,14H,2-4,6H2,1H3
InChIKeyLMPWEAINXSQNMW-UHFFFAOYSA-N
MW361.82 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (PubChem CID 87625798) has the molecular formula C15H17ClFNO4S and a molecular weight of 361.82 g/mol. Its IUPAC name is ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
PubChem CID87625798
Molecular FormulaC15H17ClFNO4S
Molecular Weight361.82 g/mol
Exact Mass361.06
IUPAC Nameethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)N(Cl)c1ccc(F)cc1
InChIInChI=1S/C15H17ClFNO4S/c1-2-22-15(19)13-5-3-4-6-14(13)23(20,21)18(16)12-9-7-11(17)8-10-12/h5,7-10,14H,2-4,6H2,1H3
InChIKeyLMPWEAINXSQNMW-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze ethyl 6-[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-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (CID 87625798) is ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)N(Cl)c1ccc(F)cc1.
What is the InChIKey of ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The InChIKey is LMPWEAINXSQNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)13-5-3-4-6-14(13)23(20,21)18(16)12-9-7-11(17)8-10-12/h5,7-10,14H,2-4,6H2,1H3.
What are the key properties of ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate has a molecular weight of 361.82 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 87625798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).