[3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C21H24FNO4S — CID 2441625

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)C2(c3ccc(F)cc3)CCCC2)c1
InChIInChI=1S/C21H24FNO4S/c1-23(2)28(25,26)19-7-5-6-16(14-19)15-27-20(24)21(12-3-4-13-21)17-8-10-18(22)11-9-17/h5-11,14H,3-4,12-13,15H2,1-2H3
InChIKeyRHBSQFXETIKUJV-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.63
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2441625) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2441625
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)C2(c3ccc(F)cc3)CCCC2)c1
InChIInChI=1S/C21H24FNO4S/c1-23(2)28(25,26)19-7-5-6-16(14-19)15-27-20(24)21(12-3-4-13-21)17-8-10-18(22)11-9-17/h5-11,14H,3-4,12-13,15H2,1-2H3
InChIKeyRHBSQFXETIKUJV-UHFFFAOYSA-N
XLogP3.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 2441625) is [3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate is CN(C)S(=O)(=O)c1cccc(COC(=O)C2(c3ccc(F)cc3)CCCC2)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is RHBSQFXETIKUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-23(2)28(25,26)19-7-5-6-16(14-19)15-27-20(24)21(12-3-4-13-21)17-8-10-18(22)11-9-17/h5-11,14H,3-4,12-13,15H2,1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2441625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).