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

C18H19Cl2N3O5S2 — CID 11620159

IUPACethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O5S2/c1-2-28-18(25)12-9-13(19)16(21-10-12)23-7-5-11(6-8-23)17(24)22-30(26,27)15-4-3-14(20)29-15/h3-4,9-11H,2,5-8H2,1H3,(H,22,24)
InChIKeyATMSUCFFJIUPRV-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.35
Rot. Bonds6

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

ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 11620159) has the molecular formula C18H19Cl2N3O5S2 and a molecular weight of 492.41 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID11620159
Molecular FormulaC18H19Cl2N3O5S2
Molecular Weight492.41 g/mol
Exact Mass491.01
IUPAC Nameethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O5S2/c1-2-28-18(25)12-9-13(19)16(21-10-12)23-7-5-11(6-8-23)17(24)22-30(26,27)15-4-3-14(20)29-15/h3-4,9-11H,2,5-8H2,1H3,(H,22,24)
InChIKeyATMSUCFFJIUPRV-UHFFFAOYSA-N
XLogP3.35
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.35
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-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (CID 11620159) is ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is ATMSUCFFJIUPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O5S2/c1-2-28-18(25)12-9-13(19)16(21-10-12)23-7-5-11(6-8-23)17(24)22-30(26,27)15-4-3-14(20)29-15/h3-4,9-11H,2,5-8H2,1H3,(H,22,24).
What are the key properties of ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 492.41 g/mol, XLogP of 3.35, 6 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-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11620159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).