3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile

C17H23N3O3S — CID 91910513

IUPAC3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile
SMILESCOCC1CN(S(=O)(=O)c2cccc(C#N)c2)CC12CCNCC2
InChIInChI=1S/C17H23N3O3S/c1-23-12-15-11-20(13-17(15)5-7-19-8-6-17)24(21,22)16-4-2-3-14(9-16)10-18/h2-4,9,15,19H,5-8,11-13H2,1H3
InChIKeyRXTWEJXDZAEREX-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.19
Rot. Bonds4

About 3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile

3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile (PubChem CID 91910513) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile
PubChem CID91910513
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile
SMILESCOCC1CN(S(=O)(=O)c2cccc(C#N)c2)CC12CCNCC2
InChIInChI=1S/C17H23N3O3S/c1-23-12-15-11-20(13-17(15)5-7-19-8-6-17)24(21,22)16-4-2-3-14(9-16)10-18/h2-4,9,15,19H,5-8,11-13H2,1H3
InChIKeyRXTWEJXDZAEREX-UHFFFAOYSA-N
XLogP1.19
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile (CID 91910513) is 3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile is COCC1CN(S(=O)(=O)c2cccc(C#N)c2)CC12CCNCC2.
What is the InChIKey of 3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile?
The InChIKey is RXTWEJXDZAEREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-23-12-15-11-20(13-17(15)5-7-19-8-6-17)24(21,22)16-4-2-3-14(9-16)10-18/h2-4,9,15,19H,5-8,11-13H2,1H3.
What are the key properties of 3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile?
3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile has a molecular weight of 349.46 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 91910513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).