ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate

C14H22ClN3O4S — CID 70752628

IUPACethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C14H22ClN3O4S/c1-4-22-12(19)9-11-7-5-6-8-18(11)23(20,21)13-10(2)16-17(3)14(13)15/h11H,4-9H2,1-3H3
InChIKeyRMCFAZYFPRBLID-UHFFFAOYSA-N
MW363.87 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate

ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate (PubChem CID 70752628) has the molecular formula C14H22ClN3O4S and a molecular weight of 363.87 g/mol. Its IUPAC name is ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate
PubChem CID70752628
Molecular FormulaC14H22ClN3O4S
Molecular Weight363.87 g/mol
Exact Mass363.10
IUPAC Nameethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C14H22ClN3O4S/c1-4-22-12(19)9-11-7-5-6-8-18(11)23(20,21)13-10(2)16-17(3)14(13)15/h11H,4-9H2,1-3H3
InChIKeyRMCFAZYFPRBLID-UHFFFAOYSA-N
XLogP1.88
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate (CID 70752628) is ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate is CCOC(=O)CC1CCCCN1S(=O)(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate?
The InChIKey is RMCFAZYFPRBLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O4S/c1-4-22-12(19)9-11-7-5-6-8-18(11)23(20,21)13-10(2)16-17(3)14(13)15/h11H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate?
ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate has a molecular weight of 363.87 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate is sourced from PubChem (CID 70752628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).