1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C19H27NO4S — CID 108782694

IUPAC1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCCCS(=O)(=O)N1CCC2(CC1)CC(=O)c1c(C)cc(C)cc1O2
InChIInChI=1S/C19H27NO4S/c1-4-5-10-25(22,23)20-8-6-19(7-9-20)13-16(21)18-15(3)11-14(2)12-17(18)24-19/h11-12H,4-10,13H2,1-3H3
InChIKeyAGEUPJAXLGZOIU-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.23
Rot. Bonds4

About 1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108782694) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108782694
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCCCS(=O)(=O)N1CCC2(CC1)CC(=O)c1c(C)cc(C)cc1O2
InChIInChI=1S/C19H27NO4S/c1-4-5-10-25(22,23)20-8-6-19(7-9-20)13-16(21)18-15(3)11-14(2)12-17(18)24-19/h11-12H,4-10,13H2,1-3H3
InChIKeyAGEUPJAXLGZOIU-UHFFFAOYSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108782694) is 1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is CCCCS(=O)(=O)N1CCC2(CC1)CC(=O)c1c(C)cc(C)cc1O2.
What is the InChIKey of 1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is AGEUPJAXLGZOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-4-5-10-25(22,23)20-8-6-19(7-9-20)13-16(21)18-15(3)11-14(2)12-17(18)24-19/h11-12H,4-10,13H2,1-3H3.
What are the key properties of 1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 365.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butylsulfonyl-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108782694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).