ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate

C22H25Cl2N3O5S2 — CID 25165035

IUPACethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)nc1SC
InChIInChI=1S/C22H25Cl2N3O5S2/c1-3-32-22(29)17-12-18(24)19(25-21(17)33-2)27-10-8-15(9-11-27)20(28)26-34(30,31)13-14-4-6-16(23)7-5-14/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,26,28)
InChIKeyULVKDHSSYUZDEO-UHFFFAOYSA-N
MW546.50 g/mol
LogP4.15
Rot. Bonds8

About ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate (PubChem CID 25165035) has the molecular formula C22H25Cl2N3O5S2 and a molecular weight of 546.50 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate
PubChem CID25165035
Molecular FormulaC22H25Cl2N3O5S2
Molecular Weight546.50 g/mol
Exact Mass545.06
IUPAC Nameethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)nc1SC
InChIInChI=1S/C22H25Cl2N3O5S2/c1-3-32-22(29)17-12-18(24)19(25-21(17)33-2)27-10-8-15(9-11-27)20(28)26-34(30,31)13-14-4-6-16(23)7-5-14/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,26,28)
InChIKeyULVKDHSSYUZDEO-UHFFFAOYSA-N
XLogP4.15
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate (CID 25165035) is ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate is CCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)nc1SC.
What is the InChIKey of ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ULVKDHSSYUZDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O5S2/c1-3-32-22(29)17-12-18(24)19(25-21(17)33-2)27-10-8-15(9-11-27)20(28)26-34(30,31)13-14-4-6-16(23)7-5-14/h4-7,12,15H,3,8-11,13H2,1-2H3,(H,26,28).
What are the key properties of ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 546.50 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 25165035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).