1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one

C16H21NO4S — CID 16668063

IUPAC1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2
InChIInChI=1S/C16H21NO4S/c1-3-22(19,20)17-8-6-16(7-9-17)11-14(18)13-10-12(2)4-5-15(13)21-16/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyIMCSNWIRDHOPFG-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.14
Rot. Bonds2

About 1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 16668063) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID16668063
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2
InChIInChI=1S/C16H21NO4S/c1-3-22(19,20)17-8-6-16(7-9-17)11-14(18)13-10-12(2)4-5-15(13)21-16/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyIMCSNWIRDHOPFG-UHFFFAOYSA-N
XLogP2.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 16668063) is 1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one is CCS(=O)(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2.
What is the InChIKey of 1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is IMCSNWIRDHOPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-22(19,20)17-8-6-16(7-9-17)11-14(18)13-10-12(2)4-5-15(13)21-16/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 323.41 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethylsulfonyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 16668063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).