4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine

C10H16F3NO4S2 — CID 136559716

IUPAC4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine
SMILESCC1=CCN(S(=O)(=O)CCCS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO4S2/c1-9-3-5-14(6-4-9)20(17,18)8-2-7-19(15,16)10(11,12)13/h3H,2,4-8H2,1H3
InChIKeyDTJZYMKVJFZSHP-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.29
Rot. Bonds5

About 4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine

4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine (PubChem CID 136559716) has the molecular formula C10H16F3NO4S2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine
PubChem CID136559716
Molecular FormulaC10H16F3NO4S2
Molecular Weight335.37 g/mol
Exact Mass335.05
IUPAC Name4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine
SMILESCC1=CCN(S(=O)(=O)CCCS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO4S2/c1-9-3-5-14(6-4-9)20(17,18)8-2-7-19(15,16)10(11,12)13/h3H,2,4-8H2,1H3
InChIKeyDTJZYMKVJFZSHP-UHFFFAOYSA-N
XLogP1.29
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butylsulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 71263341
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethanol
CID 114411516
N-[2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]propan-1-amine
CID 114414310
1-cyclopropylsulfonyl-4-methyl-3,6-dihydro-2H-pyridine;ethane
CID 144802262
ethane;4-methyl-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 144801740
1-(chloromethylsulfonyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490511
1-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]piperazine
CID 114411245
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione
CID 71114237
1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid
CID 113437784
4-methyl-1-(pyrrolidin-2-ylmethylsulfonyl)-3,6-dihydro-2H-pyridine
CID 114411279
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 121451628
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine (CID 136559716) is 4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine is CC1=CCN(S(=O)(=O)CCCS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine?
The InChIKey is DTJZYMKVJFZSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S2/c1-9-3-5-14(6-4-9)20(17,18)8-2-7-19(15,16)10(11,12)13/h3H,2,4-8H2,1H3.
What are the key properties of 4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine?
4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine has a molecular weight of 335.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(trifluoromethylsulfonyl)propylsulfonyl]-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 136559716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).