propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate

C16H19F2NO4S — CID 11544982

IUPACpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCCCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H19F2NO4S/c1-2-9-23-16(20)12-5-3-4-6-15(12)24(21,22)19-14-8-7-11(17)10-13(14)18/h5,7-8,10,15,19H,2-4,6,9H2,1H3
InChIKeyIYINKXVOQWEBKY-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.14
Rot. Bonds6

About propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate

propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (PubChem CID 11544982) has the molecular formula C16H19F2NO4S and a molecular weight of 359.39 g/mol. Its IUPAC name is propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
PubChem CID11544982
Molecular FormulaC16H19F2NO4S
Molecular Weight359.39 g/mol
Exact Mass359.10
IUPAC Namepropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCCCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H19F2NO4S/c1-2-9-23-16(20)12-5-3-4-6-15(12)24(21,22)19-14-8-7-11(17)10-13(14)18/h5,7-8,10,15,19H,2-4,6,9H2,1H3
InChIKeyIYINKXVOQWEBKY-UHFFFAOYSA-N
XLogP3.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The IUPAC name of propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (CID 11544982) is propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is CCCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1F.
What is the InChIKey of propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The InChIKey is IYINKXVOQWEBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4S/c1-2-9-23-16(20)12-5-3-4-6-15(12)24(21,22)19-14-8-7-11(17)10-13(14)18/h5,7-8,10,15,19H,2-4,6,9H2,1H3.
What are the key properties of propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 11544982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).