6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile

C14H17N3O5S2 — CID 133137706

IUPAC6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile
SMILESCS(=O)(=O)N1CC2(C1)C(COc1ccc(C#N)cn1)CCS2(=O)=O
InChIInChI=1S/C14H17N3O5S2/c1-23(18,19)17-9-14(10-17)12(4-5-24(14,20)21)8-22-13-3-2-11(6-15)7-16-13/h2-3,7,12H,4-5,8-10H2,1H3
InChIKeyQXAISUPIDBLSBL-UHFFFAOYSA-N
MW371.44 g/mol
LogP-0.22
Rot. Bonds4

About 6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile

6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile (PubChem CID 133137706) has the molecular formula C14H17N3O5S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile
PubChem CID133137706
Molecular FormulaC14H17N3O5S2
Molecular Weight371.44 g/mol
Exact Mass371.06
IUPAC Name6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile
SMILESCS(=O)(=O)N1CC2(C1)C(COc1ccc(C#N)cn1)CCS2(=O)=O
InChIInChI=1S/C14H17N3O5S2/c1-23(18,19)17-9-14(10-17)12(4-5-24(14,20)21)8-22-13-3-2-11(6-15)7-16-13/h2-3,7,12H,4-5,8-10H2,1H3
InChIKeyQXAISUPIDBLSBL-UHFFFAOYSA-N
XLogP-0.22
TPSA117.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile (CID 133137706) is 6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile is CS(=O)(=O)N1CC2(C1)C(COc1ccc(C#N)cn1)CCS2(=O)=O.
What is the InChIKey of 6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile?
The InChIKey is QXAISUPIDBLSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S2/c1-23(18,19)17-9-14(10-17)12(4-5-24(14,20)21)8-22-13-3-2-11(6-15)7-16-13/h2-3,7,12H,4-5,8-10H2,1H3.
What are the key properties of 6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile?
6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of -0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylsulfonyl-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-8-yl)methoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 133137706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).