8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C14H23N3O5S2 — CID 133136371

IUPAC8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCOCC1CCS(=O)(=O)C12CN(S(=O)(=O)c1c(C)nn(C)c1C)C2
InChIInChI=1S/C14H23N3O5S2/c1-10-13(11(2)16(3)15-10)24(20,21)17-8-14(9-17)12(7-22-4)5-6-23(14,18)19/h12H,5-9H2,1-4H3
InChIKeyODXYWNXDMVXWTP-UHFFFAOYSA-N
MW377.49 g/mol
LogP-0.14
Rot. Bonds4

About 8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 133136371) has the molecular formula C14H23N3O5S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID133136371
Molecular FormulaC14H23N3O5S2
Molecular Weight377.49 g/mol
Exact Mass377.11
IUPAC Name8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCOCC1CCS(=O)(=O)C12CN(S(=O)(=O)c1c(C)nn(C)c1C)C2
InChIInChI=1S/C14H23N3O5S2/c1-10-13(11(2)16(3)15-10)24(20,21)17-8-14(9-17)12(7-22-4)5-6-23(14,18)19/h12H,5-9H2,1-4H3
InChIKeyODXYWNXDMVXWTP-UHFFFAOYSA-N
XLogP-0.14
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
4-((3-(tert-butylsulfonyl)pyrrolidin-1-yl)sulfonyl)-1,3,5-trimethyl-1H-pyrazole
CID 71806002
1-Ethyl-3,5-dimethyl-4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole
CID 71997472
4-((3-(isobutylsulfonyl)azetidin-1-yl)sulfonyl)-1,3,5-trimethyl-1H-pyrazole
CID 90594387
4-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 97417163
4-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 97417164
1-ethyl-3,5-dimethyl-4-[(3S)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole
CID 97575010
1-ethyl-3,5-dimethyl-4-[(3R)-3-(methylsulfanylmethyl)pyrrolidin-1-yl]sulfonylpyrazole
CID 97575011
1-(2-hydroxyethyl)-3,5-dimethyl-N-[(2-methylthiolan-2-yl)methyl]pyrazole-4-sulfonamide
CID 105988819
N-(1,1-dioxothiolan-3-yl)-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 110705704
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

Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of 8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 133136371) is 8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for 8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for 8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is COCC1CCS(=O)(=O)C12CN(S(=O)(=O)c1c(C)nn(C)c1C)C2.
What is the InChIKey of 8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is ODXYWNXDMVXWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5S2/c1-10-13(11(2)16(3)15-10)24(20,21)17-8-14(9-17)12(7-22-4)5-6-23(14,18)19/h12H,5-9H2,1-4H3.
What are the key properties of 8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 377.49 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 133136371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).