1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride

C13H19ClN2O4S — CID 79908467

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCc1nn(C2CCOC3(CCOC3)C2)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H19ClN2O4S/c1-9-12(21(14,17)18)10(2)16(15-9)11-3-5-20-13(7-11)4-6-19-8-13/h11H,3-8H2,1-2H3
InChIKeyBGTGOGGZSHYBDQ-UHFFFAOYSA-N
MW334.83 g/mol
LogP1.94
Rot. Bonds2

About 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride

1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride (PubChem CID 79908467) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride
PubChem CID79908467
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCc1nn(C2CCOC3(CCOC3)C2)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H19ClN2O4S/c1-9-12(21(14,17)18)10(2)16(15-9)11-3-5-20-13(7-11)4-6-19-8-13/h11H,3-8H2,1-2H3
InChIKeyBGTGOGGZSHYBDQ-UHFFFAOYSA-N
XLogP1.94
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde
CID 79920387
4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole
CID 79919712
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 79899673
4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
CID 79919935
1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 98116238
3,5-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-amine
CID 79903937
4-(1-chloropropyl)-3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79910588
2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)imidazole-4-sulfonyl chloride
CID 79908468
1-[3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910074
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylazetidin-3-ol
CID 79919999
1-[3,5-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910072
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 79903000

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride (CID 79908467) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride is Cc1nn(C2CCOC3(CCOC3)C2)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
The InChIKey is BGTGOGGZSHYBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-9-12(21(14,17)18)10(2)16(15-9)11-3-5-20-13(7-11)4-6-19-8-13/h11H,3-8H2,1-2H3.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride has a molecular weight of 334.83 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 79908467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).