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

C17H21F2NO4S — CID 11581554

IUPAC2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCC(C)COC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO4S/c1-11(2)10-24-17(21)13-5-3-4-6-16(13)25(22,23)20-15-8-7-12(18)9-14(15)19/h5,7-9,11,16,20H,3-4,6,10H2,1-2H3
InChIKeyKELFSGJXSPYNIW-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.38
Rot. Bonds6

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

2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (PubChem CID 11581554) has the molecular formula C17H21F2NO4S and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
PubChem CID11581554
Molecular FormulaC17H21F2NO4S
Molecular Weight373.42 g/mol
Exact Mass373.12
IUPAC Name2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCC(C)COC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO4S/c1-11(2)10-24-17(21)13-5-3-4-6-16(13)25(22,23)20-15-8-7-12(18)9-14(15)19/h5,7-9,11,16,20H,3-4,6,10H2,1-2H3
InChIKeyKELFSGJXSPYNIW-UHFFFAOYSA-N
XLogP3.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (CID 11581554) is 2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is CC(C)COC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The InChIKey is KELFSGJXSPYNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4S/c1-11(2)10-24-17(21)13-5-3-4-6-16(13)25(22,23)20-15-8-7-12(18)9-14(15)19/h5,7-9,11,16,20H,3-4,6,10H2,1-2H3.
What are the key properties of 2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 11581554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).