(E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide

C17H22FNO3S — CID 75407723

IUPAC(E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(F)c1)C1CCCCC1S(C)(=O)=O
InChIInChI=1S/C17H22FNO3S/c1-19(15-8-3-4-9-16(15)23(2,21)22)17(20)11-10-13-6-5-7-14(18)12-13/h5-7,10-12,15-16H,3-4,8-9H2,1-2H3/b11-10+
InChIKeyIYISXHMSETXUOL-ZHACJKMWSA-N
MW339.43 g/mol
LogP2.65
Rot. Bonds4

About (E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide (PubChem CID 75407723) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide
PubChem CID75407723
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name(E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(F)c1)C1CCCCC1S(C)(=O)=O
InChIInChI=1S/C17H22FNO3S/c1-19(15-8-3-4-9-16(15)23(2,21)22)17(20)11-10-13-6-5-7-14(18)12-13/h5-7,10-12,15-16H,3-4,8-9H2,1-2H3/b11-10+
InChIKeyIYISXHMSETXUOL-ZHACJKMWSA-N
XLogP2.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide
CID 97377802
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
(Z)-N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 129423631
2-chloro-4-fluoro-N-methyl-N-[(1S,2R)-2-methylsulfonylcyclohexyl]benzamide
CID 96508504
(E)-3-(3-fluorophenyl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 115759765
(Z)-3-(3-fluorophenyl)-N-[(1R,3R)-3-methylsulfonylcyclohexyl]prop-2-enamide
CID 100831779
(E)-3-(3-fluorophenyl)-N-(3-methylsulfonylcyclohexyl)prop-2-enamide
CID 75407686
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
(E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 96533240
(E)-N-cycloheptyl-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 55468763
(E)-3-(3-fluorophenyl)-N-(4-hydroxyphenyl)-N-methylprop-2-enamide
CID 84554353
3-(3-bromophenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 3285208

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide (CID 75407723) is (E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide is CN(C(=O)/C=C/c1cccc(F)c1)C1CCCCC1S(C)(=O)=O.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide?
The InChIKey is IYISXHMSETXUOL-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-19(15-8-3-4-9-16(15)23(2,21)22)17(20)11-10-13-6-5-7-14(18)12-13/h5-7,10-12,15-16H,3-4,8-9H2,1-2H3/b11-10+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide has a molecular weight of 339.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-methyl-N-(2-methylsulfonylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 75407723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).