8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C13H21N3O4S — CID 22772867

IUPAC8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H21N3O4S/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
InChIKeyPGUMIWPRZOOMRB-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.56
Rot. Bonds2

About 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 22772867) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID22772867
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H21N3O4S/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3
InChIKeyPGUMIWPRZOOMRB-UHFFFAOYSA-N
XLogP0.56
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 22772867) is 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is PGUMIWPRZOOMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10-12(11(2)15(3)14-10)21(17,18)16-6-4-13(5-7-16)19-8-9-20-13/h4-9H2,1-3H3.
What are the key properties of 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 315.40 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 22772867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).