8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one

C13H19ClN4O3S — CID 56705404

IUPAC8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCC2(CC1)CNC(=O)C2
InChIInChI=1S/C13H19ClN4O3S/c1-9-11(12(14)17(2)16-9)22(20,21)18-5-3-13(4-6-18)7-10(19)15-8-13/h3-8H2,1-2H3,(H,15,19)
InChIKeyAIWYUILPBJFGIG-UHFFFAOYSA-N
MW346.84 g/mol
LogP0.67
Rot. Bonds2

About 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one

8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 56705404) has the molecular formula C13H19ClN4O3S and a molecular weight of 346.84 g/mol. Its IUPAC name is 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one
PubChem CID56705404
Molecular FormulaC13H19ClN4O3S
Molecular Weight346.84 g/mol
Exact Mass346.09
IUPAC Name8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCC2(CC1)CNC(=O)C2
InChIInChI=1S/C13H19ClN4O3S/c1-9-11(12(14)17(2)16-9)22(20,21)18-5-3-13(4-6-18)7-10(19)15-8-13/h3-8H2,1-2H3,(H,15,19)
InChIKeyAIWYUILPBJFGIG-UHFFFAOYSA-N
XLogP0.67
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one (CID 56705404) is 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC2(CC1)CNC(=O)C2.
What is the InChIKey of 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is AIWYUILPBJFGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3S/c1-9-11(12(14)17(2)16-9)22(20,21)18-5-3-13(4-6-18)7-10(19)15-8-13/h3-8H2,1-2H3,(H,15,19).
What are the key properties of 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one?
8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 346.84 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 56705404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).