methyl 2-(4-cyclopentylsulfanylanilino)butanoate

C16H23NO2S — CID 115352806

IUPACmethyl 2-(4-cyclopentylsulfanylanilino)butanoate
SMILESCCC(Nc1ccc(SC2CCCC2)cc1)C(=O)OC
InChIInChI=1S/C16H23NO2S/c1-3-15(16(18)19-2)17-12-8-10-14(11-9-12)20-13-6-4-5-7-13/h8-11,13,15,17H,3-7H2,1-2H3
InChIKeySZZUCUVCWPJVIZ-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.08
Rot. Bonds6

About methyl 2-(4-cyclopentylsulfanylanilino)butanoate

methyl 2-(4-cyclopentylsulfanylanilino)butanoate (PubChem CID 115352806) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 2-(4-cyclopentylsulfanylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-cyclopentylsulfanylanilino)butanoate
PubChem CID115352806
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-(4-cyclopentylsulfanylanilino)butanoate
SMILESCCC(Nc1ccc(SC2CCCC2)cc1)C(=O)OC
InChIInChI=1S/C16H23NO2S/c1-3-15(16(18)19-2)17-12-8-10-14(11-9-12)20-13-6-4-5-7-13/h8-11,13,15,17H,3-7H2,1-2H3
InChIKeySZZUCUVCWPJVIZ-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-cyclopentylsulfanylanilino)butanoate
CID 115352915
N-butan-2-yl-4-cyclopentylsulfanylaniline
CID 43726330
methyl (2R)-2-anilinobutanoate
CID 51891380
methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate
CID 115352542
2-amino-N-(4-cyclopentylsulfanylphenyl)pentanamide;hydrochloride
CID 119293416
2-(4-cyclopentylsulfanylanilino)acetamide
CID 96676524
(2R)-2-amino-N-(4-cyclopentylsulfanylphenyl)propanamide;hydrochloride
CID 119293414
methyl 2-[4-(ethylcarbamoyl)anilino]butanoate
CID 115352826
methyl 2-[4-(sulfamoylmethyl)anilino]butanoate
CID 115352982
1-(4-cyclopentylsulfanylphenyl)propan-1-one
CID 82496466
N-(cyclohexylmethyl)-4-cyclopentylsulfanylaniline
CID 43726315
2-chloro-N-(4-cyclopentylsulfanylphenyl)acetamide
CID 43700029

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyclopentylsulfanylanilino)butanoate?
The IUPAC name of methyl 2-(4-cyclopentylsulfanylanilino)butanoate (CID 115352806) is methyl 2-(4-cyclopentylsulfanylanilino)butanoate.
What is the SMILES notation for methyl 2-(4-cyclopentylsulfanylanilino)butanoate?
The canonical SMILES for methyl 2-(4-cyclopentylsulfanylanilino)butanoate is CCC(Nc1ccc(SC2CCCC2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-cyclopentylsulfanylanilino)butanoate?
The InChIKey is SZZUCUVCWPJVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-3-15(16(18)19-2)17-12-8-10-14(11-9-12)20-13-6-4-5-7-13/h8-11,13,15,17H,3-7H2,1-2H3.
What are the key properties of methyl 2-(4-cyclopentylsulfanylanilino)butanoate?
methyl 2-(4-cyclopentylsulfanylanilino)butanoate has a molecular weight of 293.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyclopentylsulfanylanilino)butanoate is sourced from PubChem (CID 115352806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).