3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide

C13H21N3O3S2 — CID 81336954

IUPAC3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C2CCOC3(CCSC3)C2)c(C)c1S(N)(=O)=O
InChIInChI=1S/C13H21N3O3S2/c1-9-12(21(14,17)18)10(2)16(15-9)11-3-5-19-13(7-11)4-6-20-8-13/h11H,3-8H2,1-2H3,(H2,14,17,18)
InChIKeySZCXRUVIDIMEIT-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.37
Rot. Bonds2

About 3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide

3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide (PubChem CID 81336954) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide
PubChem CID81336954
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C2CCOC3(CCSC3)C2)c(C)c1S(N)(=O)=O
InChIInChI=1S/C13H21N3O3S2/c1-9-12(21(14,17)18)10(2)16(15-9)11-3-5-19-13(7-11)4-6-20-8-13/h11H,3-8H2,1-2H3,(H2,14,17,18)
InChIKeySZCXRUVIDIMEIT-UHFFFAOYSA-N
XLogP1.37
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide (CID 81336954) is 3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide is Cc1nn(C2CCOC3(CCSC3)C2)c(C)c1S(N)(=O)=O.
What is the InChIKey of 3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide?
The InChIKey is SZCXRUVIDIMEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-9-12(21(14,17)18)10(2)16(15-9)11-3-5-19-13(7-11)4-6-20-8-13/h11H,3-8H2,1-2H3,(H2,14,17,18).
What are the key properties of 3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide?
3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide has a molecular weight of 331.46 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 81336954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).