ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate

C16H19ClFNO4S — CID 11516340

IUPACethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate
SMILESCCOC(=O)C1=CCCCCC1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFNO4S/c1-2-23-16(20)12-6-4-3-5-7-15(12)24(21,22)19-14-9-8-11(18)10-13(14)17/h6,8-10,15,19H,2-5,7H2,1H3
InChIKeyJCDZPRLIAKNTCX-UHFFFAOYSA-N
MW375.85 g/mol
LogP3.65
Rot. Bonds5

About ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate

ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate (PubChem CID 11516340) has the molecular formula C16H19ClFNO4S and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate
PubChem CID11516340
Molecular FormulaC16H19ClFNO4S
Molecular Weight375.85 g/mol
Exact Mass375.07
IUPAC Nameethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate
SMILESCCOC(=O)C1=CCCCCC1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H19ClFNO4S/c1-2-23-16(20)12-6-4-3-5-7-15(12)24(21,22)19-14-9-8-11(18)10-13(14)17/h6,8-10,15,19H,2-5,7H2,1H3
InChIKeyJCDZPRLIAKNTCX-UHFFFAOYSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate?
The IUPAC name of ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate (CID 11516340) is ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate.
What is the SMILES notation for ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate?
The canonical SMILES for ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate is CCOC(=O)C1=CCCCCC1S(=O)(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate?
The InChIKey is JCDZPRLIAKNTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO4S/c1-2-23-16(20)12-6-4-3-5-7-15(12)24(21,22)19-14-9-8-11(18)10-13(14)17/h6,8-10,15,19H,2-5,7H2,1H3.
What are the key properties of ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate?
ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate has a molecular weight of 375.85 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate is sourced from PubChem (CID 11516340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).