4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine

C17H20F3N3O2S2 — CID 71800905

IUPAC4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESCn1ccnc1SCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H20F3N3O2S2/c1-22-11-8-21-16(22)26-12-13-6-9-23(10-7-13)27(24,25)15-4-2-14(3-5-15)17(18,19)20/h2-5,8,11,13H,6-7,9-10,12H2,1H3
InChIKeyCMPAQIUOGJYOOD-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.63
Rot. Bonds5

About 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine

4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine (PubChem CID 71800905) has the molecular formula C17H20F3N3O2S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
PubChem CID71800905
Molecular FormulaC17H20F3N3O2S2
Molecular Weight419.49 g/mol
Exact Mass419.09
IUPAC Name4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESCn1ccnc1SCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H20F3N3O2S2/c1-22-11-8-21-16(22)26-12-13-6-9-23(10-7-13)27(24,25)15-4-2-14(3-5-15)17(18,19)20/h2-5,8,11,13H,6-7,9-10,12H2,1H3
InChIKeyCMPAQIUOGJYOOD-UHFFFAOYSA-N
XLogP3.63
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine?
The IUPAC name of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine (CID 71800905) is 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine is Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine?
The InChIKey is CMPAQIUOGJYOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S2/c1-22-11-8-21-16(22)26-12-13-6-9-23(10-7-13)27(24,25)15-4-2-14(3-5-15)17(18,19)20/h2-5,8,11,13H,6-7,9-10,12H2,1H3.
What are the key properties of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine?
4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine has a molecular weight of 419.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 71800905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).