N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide

C18H23F3N2O3S — CID 52891481

IUPACN-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O3S/c1-3-9-23(13-17(24)22-10-7-14(2)8-11-22)27(25,26)16-6-4-5-15(12-16)18(19,20)21/h3-6,12,14H,1,7-11,13H2,2H3
InChIKeyMQSOKNGUFCOVSB-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.14
Rot. Bonds6

About N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide

N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 52891481) has the molecular formula C18H23F3N2O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID52891481
Molecular FormulaC18H23F3N2O3S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC NameN-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O3S/c1-3-9-23(13-17(24)22-10-7-14(2)8-11-22)27(25,26)16-6-4-5-15(12-16)18(19,20)21/h3-6,12,14H,1,7-11,13H2,2H3
InChIKeyMQSOKNGUFCOVSB-UHFFFAOYSA-N
XLogP3.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)(cyclohexyl)methanone
CID 2729564
3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-4-methylbenzenesulfonamide
CID 934541
4-Methyl-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 751041
N-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 6463729
2,2-Dimethyl-N-[1-(3-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-propionamide
CID 646229
2-{[(4-Methylphenyl)sulfonyl]amino}-1-(4-methylpiperidyl)ethan-1-one
CID 801369
2-(3,5-dimethylpiperidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4834443
N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 25162779
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one
CID 162645720
2-[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one
CID 162652927
N-[2-(azepan-1-yl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 770959

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide (CID 52891481) is N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide is C=CCN(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MQSOKNGUFCOVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3S/c1-3-9-23(13-17(24)22-10-7-14(2)8-11-22)27(25,26)16-6-4-5-15(12-16)18(19,20)21/h3-6,12,14H,1,7-11,13H2,2H3.
What are the key properties of N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 404.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 52891481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).