3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide

C17H23NO3S — CID 72693317

IUPAC3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide
SMILESCS(=O)CCNC(=O)C=Cc1cccc(OC2CCCC2)c1
InChIInChI=1S/C17H23NO3S/c1-22(20)12-11-18-17(19)10-9-14-5-4-8-16(13-14)21-15-6-2-3-7-15/h4-5,8-10,13,15H,2-3,6-7,11-12H2,1H3,(H,18,19)
InChIKeyRMURMCIKGZXRIB-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.52
Rot. Bonds7

About 3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide

3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide (PubChem CID 72693317) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide
PubChem CID72693317
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide
SMILESCS(=O)CCNC(=O)C=Cc1cccc(OC2CCCC2)c1
InChIInChI=1S/C17H23NO3S/c1-22(20)12-11-18-17(19)10-9-14-5-4-8-16(13-14)21-15-6-2-3-7-15/h4-5,8-10,13,15H,2-3,6-7,11-12H2,1H3,(H,18,19)
InChIKeyRMURMCIKGZXRIB-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide?
The IUPAC name of 3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide (CID 72693317) is 3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide.
What is the SMILES notation for 3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide?
The canonical SMILES for 3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide is CS(=O)CCNC(=O)C=Cc1cccc(OC2CCCC2)c1.
What is the InChIKey of 3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide?
The InChIKey is RMURMCIKGZXRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-22(20)12-11-18-17(19)10-9-14-5-4-8-16(13-14)21-15-6-2-3-7-15/h4-5,8-10,13,15H,2-3,6-7,11-12H2,1H3,(H,18,19).
What are the key properties of 3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide?
3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide has a molecular weight of 321.44 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxyphenyl)-N-(2-methylsulfinylethyl)prop-2-enamide is sourced from PubChem (CID 72693317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).