7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane

C14H23N3O3S2 — CID 131647384

IUPAC7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
SMILESCCOC1CSC2(C1)CN(S(=O)(=O)c1c(C)nn(C)c1C)C2
InChIInChI=1S/C14H23N3O3S2/c1-5-20-12-6-14(21-7-12)8-17(9-14)22(18,19)13-10(2)15-16(4)11(13)3/h12H,5-9H2,1-4H3
InChIKeyOAGWPALPDHVVTK-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.32
Rot. Bonds4

About 7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane

7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane (PubChem CID 131647384) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
PubChem CID131647384
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
SMILESCCOC1CSC2(C1)CN(S(=O)(=O)c1c(C)nn(C)c1C)C2
InChIInChI=1S/C14H23N3O3S2/c1-5-20-12-6-14(21-7-12)8-17(9-14)22(18,19)13-10(2)15-16(4)11(13)3/h12H,5-9H2,1-4H3
InChIKeyOAGWPALPDHVVTK-UHFFFAOYSA-N
XLogP1.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 71806339
3,5-Dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide
CID 81336954
3,5-Dimethyl-1-(oxolan-3-ylmethyl)pyrazole-4-sulfonamide
CID 81340340
4-((3-(isobutylsulfonyl)azetidin-1-yl)sulfonyl)-1,3,5-trimethyl-1H-pyrazole
CID 90594387
1,3,5-trimethyl-N-(2-((tetrahydro-2H-pyran-4-yl)thio)ethyl)-1H-pyrazole-4-sulfonamide
CID 92077352
1-(2-hydroxyethyl)-3,5-dimethyl-N-[(2-methylthiolan-2-yl)methyl]pyrazole-4-sulfonamide
CID 105988819
4-((3-(ethylsulfonyl)azetidin-1-yl)sulfonyl)-1,3,5-trimethyl-1H-pyrazole
CID 121164702
(7R)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
CID 124810088
(7S)-7-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
CID 124810089
(7S)-7-(cyclopropylmethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
CID 124810097
(7R)-7-(cyclopropylmethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
CID 124810098
(7R)-7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane
CID 124810454

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of 7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane (CID 131647384) is 7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for 7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for 7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane is CCOC1CSC2(C1)CN(S(=O)(=O)c1c(C)nn(C)c1C)C2.
What is the InChIKey of 7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
The InChIKey is OAGWPALPDHVVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-5-20-12-6-14(21-7-12)8-17(9-14)22(18,19)13-10(2)15-16(4)11(13)3/h12H,5-9H2,1-4H3.
What are the key properties of 7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane?
7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane has a molecular weight of 345.49 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 131647384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).