4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile

C18H25N3O3S — CID 131655818

IUPAC4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
SMILESCCN(C)C1COC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C18H25N3O3S/c1-3-20(2)16-12-18(24-14-16)8-10-21(11-9-18)25(22,23)17-6-4-15(13-19)5-7-17/h4-7,16H,3,8-12,14H2,1-2H3
InChIKeyLGDUAUAXZPWKLW-UHFFFAOYSA-N
MW363.48 g/mol
LogP1.82
Rot. Bonds4

About 4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile

4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile (PubChem CID 131655818) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
PubChem CID131655818
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
SMILESCCN(C)C1COC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C18H25N3O3S/c1-3-20(2)16-12-18(24-14-16)8-10-21(11-9-18)25(22,23)17-6-4-15(13-19)5-7-17/h4-7,16H,3,8-12,14H2,1-2H3
InChIKeyLGDUAUAXZPWKLW-UHFFFAOYSA-N
XLogP1.82
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile (CID 131655818) is 4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile is CCN(C)C1COC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The InChIKey is LGDUAUAXZPWKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-3-20(2)16-12-18(24-14-16)8-10-21(11-9-18)25(22,23)17-6-4-15(13-19)5-7-17/h4-7,16H,3,8-12,14H2,1-2H3.
What are the key properties of 4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile has a molecular weight of 363.48 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[ethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 131655818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).