4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile

C18H25N3O3S — CID 91922110

IUPAC4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
SMILESCOCC1CN(C)CC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C18H25N3O3S/c1-20-12-16(13-24-2)18(14-20)7-9-21(10-8-18)25(22,23)17-5-3-15(11-19)4-6-17/h3-6,16H,7-10,12-14H2,1-2H3
InChIKeyAKQVIYLGIXGRMH-UHFFFAOYSA-N
MW363.48 g/mol
LogP1.54
Rot. Bonds4

About 4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile

4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile (PubChem CID 91922110) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
PubChem CID91922110
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
SMILESCOCC1CN(C)CC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C18H25N3O3S/c1-20-12-16(13-24-2)18(14-20)7-9-21(10-8-18)25(22,23)17-5-3-15(11-19)4-6-17/h3-6,16H,7-10,12-14H2,1-2H3
InChIKeyAKQVIYLGIXGRMH-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile (CID 91922110) is 4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile is COCC1CN(C)CC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The InChIKey is AKQVIYLGIXGRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-20-12-16(13-24-2)18(14-20)7-9-21(10-8-18)25(22,23)17-5-3-15(11-19)4-6-17/h3-6,16H,7-10,12-14H2,1-2H3.
What are the key properties of 4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile has a molecular weight of 363.48 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 91922110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).