1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

C20H29NO4S — CID 19045296

IUPAC1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCCCCCN1CCC2(CC1)CC(=O)c1cc(S(C)(=O)=O)ccc1O2
InChIInChI=1S/C20H29NO4S/c1-3-4-5-6-11-21-12-9-20(10-13-21)15-18(22)17-14-16(26(2,23)24)7-8-19(17)25-20/h7-8,14H,3-6,9-13,15H2,1-2H3
InChIKeyYTRDWWFBQMUVEL-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.47
Rot. Bonds6

About 1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 19045296) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is 1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID19045296
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCCCCCN1CCC2(CC1)CC(=O)c1cc(S(C)(=O)=O)ccc1O2
InChIInChI=1S/C20H29NO4S/c1-3-4-5-6-11-21-12-9-20(10-13-21)15-18(22)17-14-16(26(2,23)24)7-8-19(17)25-20/h7-8,14H,3-6,9-13,15H2,1-2H3
InChIKeyYTRDWWFBQMUVEL-UHFFFAOYSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 19045296) is 1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is CCCCCCN1CCC2(CC1)CC(=O)c1cc(S(C)(=O)=O)ccc1O2.
What is the InChIKey of 1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is YTRDWWFBQMUVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-3-4-5-6-11-21-12-9-20(10-13-21)15-18(22)17-14-16(26(2,23)24)7-8-19(17)25-20/h7-8,14H,3-6,9-13,15H2,1-2H3.
What are the key properties of 1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 379.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-hexyl-6-methylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 19045296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).