N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide

C16H21NO2S — CID 166405123

IUPACN-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CS(=O)C2CCCCC2)c1
InChIInChI=1S/C16H21NO2S/c1-2-16(18)17-14-8-6-7-13(11-14)12-20(19)15-9-4-3-5-10-15/h2,6-8,11,15H,1,3-5,9-10,12H2,(H,17,18)
InChIKeyFUICLTGMGXROFD-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.39
Rot. Bonds5

About N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide

N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide (PubChem CID 166405123) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide
PubChem CID166405123
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CS(=O)C2CCCCC2)c1
InChIInChI=1S/C16H21NO2S/c1-2-16(18)17-14-8-6-7-13(11-14)12-20(19)15-9-4-3-5-10-15/h2,6-8,11,15H,1,3-5,9-10,12H2,(H,17,18)
InChIKeyFUICLTGMGXROFD-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]butanamide
CID 119327228
N-[3-(cyclohexylsulfinylmethyl)phenyl]piperidine-4-carboxamide
CID 119327208
N-[3-(cyclohexylsulfinylmethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119789972
N-[3-(cyclohexylsulfinylmethyl)phenyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 91642928
1-[3-[[(R)-cyclohexylsulfinyl]methyl]phenyl]-3-(2-methoxyethyl)urea
CID 95980460
N-[3-(cyclohexylsulfinylmethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119327223
N-[3-(cyclohexylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 86963458
N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119789944
(2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119327211
N-[3-(cyclohexylsulfinylmethyl)phenyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 86963463
N-[3-(aminomethyl)phenyl]-4-cyclopentylsulfinylbutanamide
CID 81333991
N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide (CID 166405123) is N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CS(=O)C2CCCCC2)c1.
What is the InChIKey of N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide?
The InChIKey is FUICLTGMGXROFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-2-16(18)17-14-8-6-7-13(11-14)12-20(19)15-9-4-3-5-10-15/h2,6-8,11,15H,1,3-5,9-10,12H2,(H,17,18).
What are the key properties of N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide?
N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide has a molecular weight of 291.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166405123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).