3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane

C21H27N3O2S — CID 3234646

IUPAC3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C21H27N3O2S/c25-27(26,20-4-2-1-3-5-20)24-16-10-21(11-17-24)8-14-23(15-9-21)18-19-6-12-22-13-7-19/h1-7,12-13H,8-11,14-18H2
InChIKeyOKFOVLSCEFTLGK-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.15
Rot. Bonds4

About 3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane

3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane (PubChem CID 3234646) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
PubChem CID3234646
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIInChI=1S/C21H27N3O2S/c25-27(26,20-4-2-1-3-5-20)24-16-10-21(11-17-24)8-14-23(15-9-21)18-19-6-12-22-13-7-19/h1-7,12-13H,8-11,14-18H2
InChIKeyOKFOVLSCEFTLGK-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

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Related Compounds

4-Pyridin-3-ylbenzenesulfonamide
CID 110453853
1-(4-Chloro-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine
CID 600536
4-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 688002
4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 795996
N,N-bis(pyridin-2-ylmethyl)benzenesulfonamide
CID 2738468
4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 651192
3-(Piperidin-1-ylsulphonyl)pyridine
CID 3623948
(R)-1-(4-tert-butylphenylsulfonyl)-2-methyl-4-(3-(pyridin-4-yl)propyl)piperazine
CID 44564924
1-[(4-Methylphenyl)sulfonyl]-4-(pyridin-3-ylmethyl)piperazine
CID 873509
4-fluoro-N'-[(1Z)-1-(pyridin-4-yl)ethylidene]benzenesulfonohydrazide
CID 25237590
4-tert-butyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 688004
4-propyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 714397

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane (CID 3234646) is 3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane is O=S(=O)(c1ccccc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is OKFOVLSCEFTLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-27(26,20-4-2-1-3-5-20)24-16-10-21(11-17-24)8-14-23(15-9-21)18-19-6-12-22-13-7-19/h1-7,12-13H,8-11,14-18H2.
What are the key properties of 3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane?
3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-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 3-(benzenesulfonyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3234646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).