(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone

C18H24F3N3O6S2 — CID 55555598

IUPAC(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C18H24F3N3O6S2/c1-31(26,27)24-8-2-3-14(13-24)17(25)22-9-11-23(12-10-22)32(28,29)16-6-4-15(5-7-16)30-18(19,20)21/h4-7,14H,2-3,8-13H2,1H3
InChIKeyOEWSRMNTCCIQBA-UHFFFAOYSA-N
MW499.53 g/mol
LogP1.09
Rot. Bonds5

About (1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone

(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 55555598) has the molecular formula C18H24F3N3O6S2 and a molecular weight of 499.53 g/mol. Its IUPAC name is (1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID55555598
Molecular FormulaC18H24F3N3O6S2
Molecular Weight499.53 g/mol
Exact Mass499.11
IUPAC Name(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCS(=O)(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C18H24F3N3O6S2/c1-31(26,27)24-8-2-3-14(13-24)17(25)22-9-11-23(12-10-22)32(28,29)16-6-4-15(5-7-16)30-18(19,20)21/h4-7,14H,2-3,8-13H2,1H3
InChIKeyOEWSRMNTCCIQBA-UHFFFAOYSA-N
XLogP1.09
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 51931000
cyclopropyl-[2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 55631115
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55556370
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
cyclopropyl-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazin-1-yl]methanone
CID 110817546
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55556402
1-[(3R)-3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9326800
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 45354498
[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 40632286
(3,5-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 51218805

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (CID 55555598) is (1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is CS(=O)(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1.
What is the InChIKey of (1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is OEWSRMNTCCIQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O6S2/c1-31(26,27)24-8-2-3-14(13-24)17(25)22-9-11-23(12-10-22)32(28,29)16-6-4-15(5-7-16)30-18(19,20)21/h4-7,14H,2-3,8-13H2,1H3.
What are the key properties of (1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 499.53 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55555598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).