N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide

C22H25F3N2O6S2 — CID 142457884

IUPACN-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)CCOc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H25F3N2O6S2/c1-34(29,30)19-5-7-20(8-6-19)35(31,32)27-12-9-17(10-13-27)26-21(28)11-14-33-18-4-2-3-16(15-18)22(23,24)25/h2-8,15,17H,9-14H2,1H3,(H,26,28)
InChIKeyRJANITVHHOFROW-UHFFFAOYSA-N
MW534.58 g/mol
LogP2.85
Rot. Bonds8

About N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide

N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide (PubChem CID 142457884) has the molecular formula C22H25F3N2O6S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide
PubChem CID142457884
Molecular FormulaC22H25F3N2O6S2
Molecular Weight534.58 g/mol
Exact Mass534.11
IUPAC NameN-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)CCOc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H25F3N2O6S2/c1-34(29,30)19-5-7-20(8-6-19)35(31,32)27-12-9-17(10-13-27)26-21(28)11-14-33-18-4-2-3-16(15-18)22(23,24)25/h2-8,15,17H,9-14H2,1H3,(H,26,28)
InChIKeyRJANITVHHOFROW-UHFFFAOYSA-N
XLogP2.85
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3-phenoxypropanamide
CID 108561671
1-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
CID 55803251
3-(3-aminophenoxy)-N-(1-methylpiperidin-4-yl)propanamide
CID 61094992
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-3-phenoxypropanamide
CID 108561675
4-morpholin-4-ylsulfonyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30865968
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2-(3-chlorophenoxy)acetamide
CID 24614355
N-[1-(benzenesulfonyl)piperidin-4-yl]butanamide
CID 61073647
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 141202562
N-piperidin-4-yl-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 119386965
2-methoxy-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108562538
2-(3,4-dimethylphenoxy)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 41171859

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide?
The IUPAC name of N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide (CID 142457884) is N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide.
What is the SMILES notation for N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide?
The canonical SMILES for N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)CCOc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide?
The InChIKey is RJANITVHHOFROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6S2/c1-34(29,30)19-5-7-20(8-6-19)35(31,32)27-12-9-17(10-13-27)26-21(28)11-14-33-18-4-2-3-16(15-18)22(23,24)25/h2-8,15,17H,9-14H2,1H3,(H,26,28).
What are the key properties of N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide?
N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide has a molecular weight of 534.58 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide is sourced from PubChem (CID 142457884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).