9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane

C21H27N3O2S — CID 3235156

IUPAC9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIInChI=1S/C21H27N3O2S/c25-27(26,20-5-2-1-3-6-20)24-15-10-21(11-16-24)9-4-14-23(18-21)17-19-7-12-22-13-8-19/h1-3,5-8,12-13H,4,9-11,14-18H2
InChIKeyYSWJZLJBCCETRW-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.15
Rot. Bonds4

About 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane

9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane (PubChem CID 3235156) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
PubChem CID3235156
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIInChI=1S/C21H27N3O2S/c25-27(26,20-5-2-1-3-6-20)24-15-10-21(11-16-24)9-4-14-23(18-21)17-19-7-12-22-13-8-19/h1-3,5-8,12-13H,4,9-11,14-18H2
InChIKeyYSWJZLJBCCETRW-UHFFFAOYSA-N
XLogP3.15
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane (CID 3235156) is 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane is O=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1.
What is the InChIKey of 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane?
The InChIKey is YSWJZLJBCCETRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-27(26,20-5-2-1-3-6-20)24-15-10-21(11-16-24)9-4-14-23(18-21)17-19-7-12-22-13-8-19/h1-3,5-8,12-13H,4,9-11,14-18H2.
What are the key properties of 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane?
9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane has a molecular weight of 385.53 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3235156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).