1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one

C21H21NO7S — CID 100759644

IUPAC1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2cc(O)ccc21
InChIInChI=1S/C21H21NO7S/c23-14-1-3-16-17(24)13-21(29-19(16)11-14)5-7-22(8-6-21)30(25,26)15-2-4-18-20(12-15)28-10-9-27-18/h1-4,11-12,23H,5-10,13H2
InChIKeyUHGLZLWCPRXPBQ-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.35
Rot. Bonds2

About 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100759644) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100759644
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Name1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2cc(O)ccc21
InChIInChI=1S/C21H21NO7S/c23-14-1-3-16-17(24)13-21(29-19(16)11-14)5-7-22(8-6-21)30(25,26)15-2-4-18-20(12-15)28-10-9-27-18/h1-4,11-12,23H,5-10,13H2
InChIKeyUHGLZLWCPRXPBQ-UHFFFAOYSA-N
XLogP2.35
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

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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
1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759048
6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760439
1'-naphthalen-2-ylsulfonylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586030
6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760349
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1-oxide
CID 110721601
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721464
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
(2S)-1'-(3-chloro-4-fluorophenyl)sulfonylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97355035
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871439
1-(2-chloroprop-2-enyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 8688901
6-chloro-1'-(4-ethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108781880

Frequently Asked Questions

What is the IUPAC name of 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 100759644) is 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)Oc2cc(O)ccc21.
What is the InChIKey of 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is UHGLZLWCPRXPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7S/c23-14-1-3-16-17(24)13-21(29-19(16)11-14)5-7-22(8-6-21)30(25,26)15-2-4-18-20(12-15)28-10-9-27-18/h1-4,11-12,23H,5-10,13H2.
What are the key properties of 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 431.47 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100759644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).