1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

C21H23NO6S — CID 7260674

IUPAC1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1OC
InChIInChI=1S/C21H23NO6S/c1-26-19-8-7-15(13-20(19)27-2)29(24,25)22-11-9-21(10-12-22)14-17(23)16-5-3-4-6-18(16)28-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVLRLTDRGOKQQIS-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.89
Rot. Bonds4

About 1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 7260674) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID7260674
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1OC
InChIInChI=1S/C21H23NO6S/c1-26-19-8-7-15(13-20(19)27-2)29(24,25)22-11-9-21(10-12-22)14-17(23)16-5-3-4-6-18(16)28-21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVLRLTDRGOKQQIS-UHFFFAOYSA-N
XLogP2.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-piperidin-4-yl]-(4-methoxy-phenyl)-methanone
CID 646983
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 3876123
1'-(Benzenesulfonyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
CID 7260661
4-({4-Oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-yl}sulfonyl)benzoic acid
CID 7260677
1'-(4-Methoxy-3-methylbenzenesulfonyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
CID 7260678
8a-benzyl-2-(3,4-dimethoxyphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442921
1'-(4-Methoxybenzenesulfonyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
CID 7260666
(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-[1-(4-methoxy-benzenesulfonyl)-piperidin-4-yl]-methanone
CID 650342
1'-((2-Fluorophenyl)sulfonyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260681
1'-(4-Methylbenzenesulfonyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
CID 7260663
1'-(4-Acetylbenzenesulfonyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
CID 7260668
1'-(2,5-Dimethoxybenzenesulfonyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
CID 7260680

Frequently Asked Questions

What is the IUPAC name of 1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 7260674) is 1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1OC.
What is the InChIKey of 1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is VLRLTDRGOKQQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-26-19-8-7-15(13-20(19)27-2)29(24,25)22-11-9-21(10-12-22)14-17(23)16-5-3-4-6-18(16)28-21/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 417.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,4-dimethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 7260674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).