1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride

C12H20ClNO3S — CID 168710836

IUPAC1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCC1CCCC(N2CC(S(=O)(=O)Cl)CC2=O)C1C
InChIInChI=1S/C12H20ClNO3S/c1-8-4-3-5-11(9(8)2)14-7-10(6-12(14)15)18(13,16)17/h8-11H,3-7H2,1-2H3
InChIKeyYDDYFHVWRSIZIM-UHFFFAOYSA-N
MW293.82 g/mol
LogP1.98
Rot. Bonds2

About 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168710836) has the molecular formula C12H20ClNO3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168710836
Molecular FormulaC12H20ClNO3S
Molecular Weight293.82 g/mol
Exact Mass293.09
IUPAC Name1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCC1CCCC(N2CC(S(=O)(=O)Cl)CC2=O)C1C
InChIInChI=1S/C12H20ClNO3S/c1-8-4-3-5-11(9(8)2)14-7-10(6-12(14)15)18(13,16)17/h8-11H,3-7H2,1-2H3
InChIKeyYDDYFHVWRSIZIM-UHFFFAOYSA-N
XLogP1.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonamide
CID 168716348
[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674616
S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704185
1-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711327
4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one
CID 168655381
(3S)-N'-(cyclohexanecarbonyl)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbohydrazide
CID 25388927
1-(oxan-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712029
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928807
(3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N-(4-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 11937728
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928828
2,3-dimethylcyclohexane-1-sulfonyl chloride
CID 64755034
[2-(methylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927869

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168710836) is 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride is CC1CCCC(N2CC(S(=O)(=O)Cl)CC2=O)C1C.
What is the InChIKey of 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is YDDYFHVWRSIZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3S/c1-8-4-3-5-11(9(8)2)14-7-10(6-12(14)15)18(13,16)17/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 293.82 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168710836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).