1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C16H18F3NO4S — CID 100760252

IUPAC1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(=O)c1ccc(C(F)(F)F)cc1O2
InChIInChI=1S/C16H18F3NO4S/c1-2-25(22,23)20-7-5-15(6-8-20)10-13(21)12-4-3-11(16(17,18)19)9-14(12)24-15/h3-4,9H,2,5-8,10H2,1H3
InChIKeyRIRQUGPSFHZPAI-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.85
Rot. Bonds2

About 1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one

1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100760252) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is 1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100760252
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(=O)c1ccc(C(F)(F)F)cc1O2
InChIInChI=1S/C16H18F3NO4S/c1-2-25(22,23)20-7-5-15(6-8-20)10-13(21)12-4-3-11(16(17,18)19)9-14(12)24-15/h3-4,9H,2,5-8,10H2,1H3
InChIKeyRIRQUGPSFHZPAI-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 100760252) is 1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one is CCS(=O)(=O)N1CCC2(CC1)CC(=O)c1ccc(C(F)(F)F)cc1O2.
What is the InChIKey of 1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is RIRQUGPSFHZPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4S/c1-2-25(22,23)20-7-5-15(6-8-20)10-13(21)12-4-3-11(16(17,18)19)9-14(12)24-15/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 377.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethylsulfonyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100760252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).