8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C13H21N3O4S — CID 22772868

IUPAC8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)n1
InChIInChI=1S/C13H21N3O4S/c1-3-15-10-12(11(2)14-15)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h10H,3-9H2,1-2H3
InChIKeyFJMLETJAAHVUGS-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.74
Rot. Bonds3

About 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 22772868) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID22772868
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCCn1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)n1
InChIInChI=1S/C13H21N3O4S/c1-3-15-10-12(11(2)14-15)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h10H,3-9H2,1-2H3
InChIKeyFJMLETJAAHVUGS-UHFFFAOYSA-N
XLogP0.74
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(1,3,5-Trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 22772867
8-(1,3-Dimethylpyrazol-4-yl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 155528323
8-(1,5-Dimethylpyrazol-4-yl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 155530448
8-[(1-Ethylpyrazol-4-yl)sulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6469930
4-Cyclobutyloxy-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperidine
CID 128780083
1,5-dimethyl-N-[4-methyl-2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyrazole-4-sulfonamide
CID 154765954
8-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6467132
4-[(1,5-Dimethylpyrazol-4-yl)sulfonyl]morpholine
CID 17370779
1,3-Dimethyl-4-(piperidylsulfonyl)pyrazole
CID 17371565
4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine
CID 17371566
4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,6-dimethylmorpholine
CID 17371568
4-[(1-Ethyl-3-methylpyrazol-4-yl)sulfonyl]-2,6-dimethylmorpholine
CID 17375833

Frequently Asked Questions

What is the IUPAC name of 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 22772868) is 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is CCn1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)n1.
What is the InChIKey of 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is FJMLETJAAHVUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-15-10-12(11(2)14-15)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h10H,3-9H2,1-2H3.
What are the key properties of 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 315.40 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 22772868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).