7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane

C14H21N3O2S — CID 3235141

IUPAC7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIInChI=1S/C14H21N3O2S/c1-20(18,19)17-8-4-14(5-9-17)11-16(12-14)10-13-2-6-15-7-3-13/h2-3,6-7H,4-5,8-12H2,1H3
InChIKeyANBLLTLCJCFSGM-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.94
Rot. Bonds3

About 7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane

7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane (PubChem CID 3235141) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane
PubChem CID3235141
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane
SMILESCS(=O)(=O)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIInChI=1S/C14H21N3O2S/c1-20(18,19)17-8-4-14(5-9-17)11-16(12-14)10-13-2-6-15-7-3-13/h2-3,6-7H,4-5,8-12H2,1H3
InChIKeyANBLLTLCJCFSGM-UHFFFAOYSA-N
XLogP0.94
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane (CID 3235141) is 7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane is CS(=O)(=O)N1CCC2(CC1)CN(Cc1ccncc1)C2.
What is the InChIKey of 7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane?
The InChIKey is ANBLLTLCJCFSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-20(18,19)17-8-4-14(5-9-17)11-16(12-14)10-13-2-6-15-7-3-13/h2-3,6-7H,4-5,8-12H2,1H3.
What are the key properties of 7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane?
7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane has a molecular weight of 295.41 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 3235141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).