4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide

C11H19F3N2O2S — CID 107488158

IUPAC4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCC1=CCNCC1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)5-1-9-19(17,18)16-8-4-10-2-6-15-7-3-10/h2,15-16H,1,3-9H2
InChIKeyYBOUBXHPEKAMKH-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.56
Rot. Bonds7

About 4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide

4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide (PubChem CID 107488158) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide
PubChem CID107488158
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCC1=CCNCC1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)5-1-9-19(17,18)16-8-4-10-2-6-15-7-3-10/h2,15-16H,1,3-9H2
InChIKeyYBOUBXHPEKAMKH-UHFFFAOYSA-N
XLogP1.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]methanesulfonamide
CID 107487817
N-ethyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethanamine
CID 113591712
N-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethanamine
CID 113591713
3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-amine
CID 113591756
4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-amine
CID 113591760
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-amine
CID 113591762
4,4,4-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)butane-1-sulfonamide
CID 113618310
2,2,2-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylsulfamoyl]ethanamine
CID 113965306
1-(piperidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490304
1-(pyrrolidin-2-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490305
1-(piperidin-4-ylmethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490308
1-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethyl]piperazine
CID 114490310

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide (CID 107488158) is 4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCC1=CCNCC1.
What is the InChIKey of 4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide?
The InChIKey is YBOUBXHPEKAMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c12-11(13,14)5-1-9-19(17,18)16-8-4-10-2-6-15-7-3-10/h2,15-16H,1,3-9H2.
What are the key properties of 4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide has a molecular weight of 300.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 107488158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).