(7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

C14H20N2O3S2 — CID 124895191

IUPAC(7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
SMILESCCS(=O)(=O)N1CC2(C[C@H](OCc3ccncc3)CS2)C1
InChIInChI=1S/C14H20N2O3S2/c1-2-21(17,18)16-10-14(11-16)7-13(9-20-14)19-8-12-3-5-15-6-4-12/h3-6,13H,2,7-11H2,1H3/t13-/m0/s1
InChIKeyCLLLDCPNEYEXJQ-ZDUSSCGKSA-N
MW328.46 g/mol
LogP1.51
Rot. Bonds5

About (7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

(7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (PubChem CID 124895191) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
PubChem CID124895191
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name(7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
SMILESCCS(=O)(=O)N1CC2(C[C@H](OCc3ccncc3)CS2)C1
InChIInChI=1S/C14H20N2O3S2/c1-2-21(17,18)16-10-14(11-16)7-13(9-20-14)19-8-12-3-5-15-6-4-12/h3-6,13H,2,7-11H2,1H3/t13-/m0/s1
InChIKeyCLLLDCPNEYEXJQ-ZDUSSCGKSA-N
XLogP1.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124895190
2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131692469
(7R)-N,N-dimethyl-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-sulfonamide
CID 124805254
[(7S)-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124797108
(7S)-2-ethylsulfonyl-7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octane
CID 124895940
(7R)-7-(pyridin-4-ylmethoxy)-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane
CID 124911531
2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155862556
2-methyl-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677285
(4-methylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155827026
[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828262
(3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155844660
3-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carbonyl]benzonitrile
CID 131692047

Frequently Asked Questions

What is the IUPAC name of (7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of (7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (CID 124895191) is (7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for (7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for (7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is CCS(=O)(=O)N1CC2(C[C@H](OCc3ccncc3)CS2)C1.
What is the InChIKey of (7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The InChIKey is CLLLDCPNEYEXJQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-2-21(17,18)16-10-14(11-16)7-13(9-20-14)19-8-12-3-5-15-6-4-12/h3-6,13H,2,7-11H2,1H3/t13-/m0/s1.
What are the key properties of (7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
(7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane has a molecular weight of 328.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 124895191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).