1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile

C75H104F3N7O11S5 — CID 173172091

IUPAC1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile
SMILESC=CCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1.CCCN1CCC(c2cccc(S(C)(=O)=O)c2C#N)CC1.CCN1CCC(c2cccc(S(C)(=O)=O)c2C#N)CC1.CCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1.COCCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1
InChIInChI=1S/C16H22N2O2S.C15H22FNO3S.C15H20FNO2S.C15H20N2O2S.C14H20FNO2S/c1-3-9-18-10-7-13(8-11-18)14-5-4-6-16(15(14)12-17)21(2,19)20;1-20-11-10-17-8-6-12(7-9-17)13-4-3-5-14(15(13)16)21(2,18)19;1-3-9-17-10-7-12(8-11-17)13-5-4-6-14(15(13)16)20(2,18)19;1-3-17-9-7-12(8-10-17)13-5-4-6-15(14(13)11-16)20(2,18)19;1-3-16-9-7-11(8-10-16)12-5-4-6-13(14(12)15)19(2,17)18/h4-6,13H,3,7-11H2,1-2H3;3-5,12H,6-11H2,1-2H3;3-6,12H,1,7-11H2,2H3;4-6,12H,3,7-10H2,1-2H3;4-6,11H,3,7-10H2,1-2H3
InChIKeyTUGUULGPSHFEQI-UHFFFAOYSA-N
MW1497.02 g/mol
LogP11.79
Rot. Bonds19

About 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile

1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile (PubChem CID 173172091) has the molecular formula C75H104F3N7O11S5 and a molecular weight of 1497.02 g/mol. Its IUPAC name is 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile.

Molecular Properties

Compound Name1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile
PubChem CID173172091
Molecular FormulaC75H104F3N7O11S5
Molecular Weight1497.02 g/mol
Exact Mass1495.63
IUPAC Name1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile
SMILESC=CCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1.CCCN1CCC(c2cccc(S(C)(=O)=O)c2C#N)CC1.CCN1CCC(c2cccc(S(C)(=O)=O)c2C#N)CC1.CCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1.COCCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1
InChIInChI=1S/C16H22N2O2S.C15H22FNO3S.C15H20FNO2S.C15H20N2O2S.C14H20FNO2S/c1-3-9-18-10-7-13(8-11-18)14-5-4-6-16(15(14)12-17)21(2,19)20;1-20-11-10-17-8-6-12(7-9-17)13-4-3-5-14(15(13)16)21(2,18)19;1-3-9-17-10-7-12(8-11-17)13-5-4-6-14(15(13)16)20(2,18)19;1-3-17-9-7-12(8-10-17)13-5-4-6-15(14(13)11-16)20(2,18)19;1-3-16-9-7-11(8-10-16)12-5-4-6-13(14(12)15)19(2,17)18/h4-6,13H,3,7-11H2,1-2H3;3-5,12H,6-11H2,1-2H3;3-6,12H,1,7-11H2,2H3;4-6,12H,3,7-10H2,1-2H3;4-6,11H,3,7-10H2,1-2H3
InChIKeyTUGUULGPSHFEQI-UHFFFAOYSA-N
XLogP11.79
TPSA243.71 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.02
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile?
The IUPAC name of 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile (CID 173172091) is 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile.
What is the SMILES notation for 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile?
The canonical SMILES for 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile is C=CCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1.CCCN1CCC(c2cccc(S(C)(=O)=O)c2C#N)CC1.CCN1CCC(c2cccc(S(C)(=O)=O)c2C#N)CC1.CCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1.COCCN1CCC(c2cccc(S(C)(=O)=O)c2F)CC1.
What is the InChIKey of 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile?
The InChIKey is TUGUULGPSHFEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S.C15H22FNO3S.C15H20FNO2S.C15H20N2O2S.C14H20FNO2S/c1-3-9-18-10-7-13(8-11-18)14-5-4-6-16(15(14)12-17)21(2,19)20;1-20-11-10-17-8-6-12(7-9-17)13-4-3-5-14(15(13)16)21(2,18)19;1-3-9-17-10-7-12(8-11-17)13-5-4-6-14(15(13)16)20(2,18)19;1-3-17-9-7-12(8-10-17)13-5-4-6-15(14(13)11-16)20(2,18)19;1-3-16-9-7-11(8-10-16)12-5-4-6-13(14(12)15)19(2,17)18/h4-6,13H,3,7-11H2,1-2H3;3-5,12H,6-11H2,1-2H3;3-6,12H,1,7-11H2,2H3;4-6,12H,3,7-10H2,1-2H3;4-6,11H,3,7-10H2,1-2H3.
What are the key properties of 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile?
1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile has a molecular weight of 1497.02 g/mol, XLogP of 11.79, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;2-(1-ethylpiperidin-4-yl)-6-methylsulfonylbenzonitrile;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-prop-2-enylpiperidine;2-methylsulfonyl-6-(1-propylpiperidin-4-yl)benzonitrile is sourced from PubChem (CID 173172091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).