2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one

C18H24N2O5S — CID 97473004

IUPAC2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one
SMILESCCCCS(=O)(=O)N1CCC2(CC1)CN(c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C18H24N2O5S/c1-2-3-10-26(22,23)19-8-6-18(7-9-19)12-20(17(18)21)14-4-5-15-16(11-14)25-13-24-15/h4-5,11H,2-3,6-10,12-13H2,1H3
InChIKeyLWNHNYWWQURWFA-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.97
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one

2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one (PubChem CID 97473004) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one
PubChem CID97473004
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one
SMILESCCCCS(=O)(=O)N1CCC2(CC1)CN(c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C18H24N2O5S/c1-2-3-10-26(22,23)19-8-6-18(7-9-19)12-20(17(18)21)14-4-5-15-16(11-14)25-13-24-15/h4-5,11H,2-3,6-10,12-13H2,1H3
InChIKeyLWNHNYWWQURWFA-UHFFFAOYSA-N
XLogP1.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(benzenesulfonyl)-2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472992
1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
CID 17375846
2-(1,3-benzodioxol-5-yl)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-3-one
CID 97472986
1-(1,3-benzodioxol-5-ylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4742029
1'-butylsulfonyl-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108783858
1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione
CID 117026437
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-sulfonamide
CID 16919823
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 40912383
4-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]piperazine-1-carbaldehyde
CID 16884285
4-(1,3-benzodioxol-5-yl)morpholine-2,3-dione
CID 117005555

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one (CID 97473004) is 2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one is CCCCS(=O)(=O)N1CCC2(CC1)CN(c1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one?
The InChIKey is LWNHNYWWQURWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-2-3-10-26(22,23)19-8-6-18(7-9-19)12-20(17(18)21)14-4-5-15-16(11-14)25-13-24-15/h4-5,11H,2-3,6-10,12-13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one?
2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one has a molecular weight of 380.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-7-butylsulfonyl-2,7-diazaspiro[3.5]nonan-3-one is sourced from PubChem (CID 97473004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).