6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C25H29NO6S — CID 100759470

IUPAC6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)O2
InChIInChI=1S/C25H29NO6S/c1-24(2,3)17-4-6-21-19(14-17)20(27)16-25(32-21)8-10-26(11-9-25)33(28,29)18-5-7-22-23(15-18)31-13-12-30-22/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyVUEVWXRYLUAEBU-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.94
Rot. Bonds2

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

6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100759470) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is 6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100759470
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)O2
InChIInChI=1S/C25H29NO6S/c1-24(2,3)17-4-6-21-19(14-17)20(27)16-25(32-21)8-10-26(11-9-25)33(28,29)18-5-7-22-23(15-18)31-13-12-30-22/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyVUEVWXRYLUAEBU-UHFFFAOYSA-N
XLogP3.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759644
6-tert-butyl-1'-ethylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759436
6-tert-butyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759450
6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760439
6-chloro-1'-(4-ethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108781880
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
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
1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759048

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 100759470) is 6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is CC(C)(C)c1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)O2.
What is the InChIKey of 6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is VUEVWXRYLUAEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-24(2,3)17-4-6-21-19(14-17)20(27)16-25(32-21)8-10-26(11-9-25)33(28,29)18-5-7-22-23(15-18)31-13-12-30-22/h4-7,14-15H,8-13,16H2,1-3H3.
What are the key properties of 6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 471.58 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100759470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).