8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one

C14H19ClF2N4O3S — CID 133142980

IUPAC8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC(F)(F)CC2(CCCNC2=O)C1
InChIInChI=1S/C14H19ClF2N4O3S/c1-9-10(11(15)20(2)19-9)25(23,24)21-7-13(6-14(16,17)8-21)4-3-5-18-12(13)22/h3-8H2,1-2H3,(H,18,22)
InChIKeyBFUKJXKMKPYOPB-UHFFFAOYSA-N
MW396.85 g/mol
LogP1.31
Rot. Bonds2

About 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one

8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 133142980) has the molecular formula C14H19ClF2N4O3S and a molecular weight of 396.85 g/mol. Its IUPAC name is 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID133142980
Molecular FormulaC14H19ClF2N4O3S
Molecular Weight396.85 g/mol
Exact Mass396.08
IUPAC Name8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC(F)(F)CC2(CCCNC2=O)C1
InChIInChI=1S/C14H19ClF2N4O3S/c1-9-10(11(15)20(2)19-9)25(23,24)21-7-13(6-14(16,17)8-21)4-3-5-18-12(13)22/h3-8H2,1-2H3,(H,18,22)
InChIKeyBFUKJXKMKPYOPB-UHFFFAOYSA-N
XLogP1.31
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 51.31
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-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one (CID 133142980) is 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC(F)(F)CC2(CCCNC2=O)C1.
What is the InChIKey of 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is BFUKJXKMKPYOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF2N4O3S/c1-9-10(11(15)20(2)19-9)25(23,24)21-7-13(6-14(16,17)8-21)4-3-5-18-12(13)22/h3-8H2,1-2H3,(H,18,22).
What are the key properties of 8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one?
8-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 396.85 g/mol, XLogP of 1.31, 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-10,10-difluoro-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 133142980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).