(E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide

C17H22FNOS — CID 2176425

IUPAC(E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCSC1CCCCC1
InChIInChI=1S/C17H22FNOS/c18-15-9-6-14(7-10-15)8-11-17(20)19-12-13-21-16-4-2-1-3-5-16/h6-11,16H,1-5,12-13H2,(H,19,20)/b11-8+
InChIKeyNZZOUAFSHQOTDA-DHZHZOJOSA-N
MW307.43 g/mol
LogP4.02
Rot. Bonds6

About (E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 2176425) has the molecular formula C17H22FNOS and a molecular weight of 307.43 g/mol. Its IUPAC name is (E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID2176425
Molecular FormulaC17H22FNOS
Molecular Weight307.43 g/mol
Exact Mass307.14
IUPAC Name(E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCSC1CCCCC1
InChIInChI=1S/C17H22FNOS/c18-15-9-6-14(7-10-15)8-11-17(20)19-12-13-21-16-4-2-1-3-5-16/h6-11,16H,1-5,12-13H2,(H,19,20)/b11-8+
InChIKeyNZZOUAFSHQOTDA-DHZHZOJOSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
(E)-N-[2-(cyclopropylamino)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 55100390
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-3-(4-fluorophenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]prop-2-enamide
CID 104972055
(E)-N-(2-cyclopentylsulfanylethyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 100754959
3-(4-fluorophenyl)-N-(piperidin-2-ylmethyl)prop-2-enamide
CID 76922751
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
(E)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956851
(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600198
(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75407386
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
(E)-N-[3-(4-fluorophenyl)sulfanylpropyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26071315

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide (CID 2176425) is (E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCCSC1CCCCC1.
What is the InChIKey of (E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is NZZOUAFSHQOTDA-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H22FNOS/c18-15-9-6-14(7-10-15)8-11-17(20)19-12-13-21-16-4-2-1-3-5-16/h6-11,16H,1-5,12-13H2,(H,19,20)/b11-8+.
What are the key properties of (E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 307.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-cyclohexylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2176425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).