7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane

C18H21N3O2S — CID 97472438

IUPAC7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CN(Cc3ccncc3)C2)C1
InChIInChI=1S/C18H21N3O2S/c22-24(23,17-4-2-1-3-5-17)21-11-8-18(15-21)13-20(14-18)12-16-6-9-19-10-7-16/h1-7,9-10H,8,11-15H2
InChIKeyWGELKGBRAKBHTN-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.98
Rot. Bonds4

About 7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane

7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane (PubChem CID 97472438) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
PubChem CID97472438
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
SMILESO=S(=O)(c1ccccc1)N1CCC2(CN(Cc3ccncc3)C2)C1
InChIInChI=1S/C18H21N3O2S/c22-24(23,17-4-2-1-3-5-17)21-11-8-18(15-21)13-20(14-18)12-16-6-9-19-10-7-16/h1-7,9-10H,8,11-15H2
InChIKeyWGELKGBRAKBHTN-UHFFFAOYSA-N
XLogP1.98
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(benzenesulfonyl)-2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octane
CID 97472443
(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401946
2-cyclopropylsulfonyl-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97369827
2-(benzenesulfonyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane
CID 97392899
phenyl 2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 3235523
(5S)-7-(benzenesulfonyl)-2-pyridin-4-yl-2,7-diazaspiro[4.5]decane
CID 3235151
2-benzyl-2,8-diazaspiro[4.5]decane-8-sulfonamide
CID 136518555
2-(benzenesulfonyl)-2,7-diazaspiro[4.4]nonane
CID 82038202
3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399465
2-(furan-3-ylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97369823
2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane
CID 71871364
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane?
The IUPAC name of 7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane (CID 97472438) is 7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane is O=S(=O)(c1ccccc1)N1CCC2(CN(Cc3ccncc3)C2)C1.
What is the InChIKey of 7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane?
The InChIKey is WGELKGBRAKBHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-24(23,17-4-2-1-3-5-17)21-11-8-18(15-21)13-20(14-18)12-16-6-9-19-10-7-16/h1-7,9-10H,8,11-15H2.
What are the key properties of 7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane?
7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane has a molecular weight of 343.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 97472438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).