6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

C19H27NO4S — CID 100759436

IUPAC6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(=O)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C19H27NO4S/c1-5-25(22,23)20-10-8-19(9-11-20)13-16(21)15-12-14(18(2,3)4)6-7-17(15)24-19/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyTVSFVMGDKJEUOS-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.13
Rot. Bonds2

About 6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100759436) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100759436
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(=O)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C19H27NO4S/c1-5-25(22,23)20-10-8-19(9-11-20)13-16(21)15-12-14(18(2,3)4)6-7-17(15)24-19/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyTVSFVMGDKJEUOS-UHFFFAOYSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759470
6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759450
1'-ethylsulfonyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759723
1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760013
1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile
CID 100760559
1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108783858
1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759022
4-oxospiro[3H-chromene-2,4'-piperidine]-1',6-dicarboxylic acid
CID 66782544
6-chloro-1'-(4-ethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108781880
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
6-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 91264802
1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 92587685

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 100759436) is 6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is CCS(=O)(=O)N1CCC2(CC1)CC(=O)c1cc(C(C)(C)C)ccc1O2.
What is the InChIKey of 6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is TVSFVMGDKJEUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-5-25(22,23)20-10-8-19(9-11-20)13-16(21)15-12-14(18(2,3)4)6-7-17(15)24-19/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of 6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 365.50 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100759436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).