ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C20H24ClN3O5S2 — CID 68913842

IUPACethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIInChI=1S/C20H24ClN3O5S2/c1-4-29-20(26)18-12(2)11-16(22-13(18)3)24-9-7-14(8-10-24)19(25)23-31(27,28)17-6-5-15(21)30-17/h5-6,11,14H,4,7-10H2,1-3H3,(H,23,25)
InChIKeyCMEULPCPRSODMC-UHFFFAOYSA-N
MW486.02 g/mol
LogP3.31
Rot. Bonds6

About ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate

ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 68913842) has the molecular formula C20H24ClN3O5S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID68913842
Molecular FormulaC20H24ClN3O5S2
Molecular Weight486.02 g/mol
Exact Mass485.08
IUPAC Nameethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIInChI=1S/C20H24ClN3O5S2/c1-4-29-20(26)18-12(2)11-16(22-13(18)3)24-9-7-14(8-10-24)19(25)23-31(27,28)17-6-5-15(21)30-17/h5-6,11,14H,4,7-10H2,1-3H3,(H,23,25)
InChIKeyCMEULPCPRSODMC-UHFFFAOYSA-N
XLogP3.31
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 68913842) is ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate is CCOC(=O)c1c(C)cc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C.
What is the InChIKey of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is CMEULPCPRSODMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S2/c1-4-29-20(26)18-12(2)11-16(22-13(18)3)24-9-7-14(8-10-24)19(25)23-31(27,28)17-6-5-15(21)30-17/h5-6,11,14H,4,7-10H2,1-3H3,(H,23,25).
What are the key properties of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 486.02 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 68913842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).