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

C17H18Cl2N4O5S2 — CID 11526078

IUPACethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C17H18Cl2N4O5S2/c1-2-28-16(24)11-9-12(18)15(20-10-11)22-5-7-23(8-6-22)17(25)21-30(26,27)14-4-3-13(19)29-14/h3-4,9-10H,2,5-8H2,1H3,(H,21,25)
InChIKeyRQEHXCUFAJNTHP-UHFFFAOYSA-N
MW493.39 g/mol
LogP2.85
Rot. Bonds5

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

ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11526078) has the molecular formula C17H18Cl2N4O5S2 and a molecular weight of 493.39 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID11526078
Molecular FormulaC17H18Cl2N4O5S2
Molecular Weight493.39 g/mol
Exact Mass492.01
IUPAC Nameethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
InChIInChI=1S/C17H18Cl2N4O5S2/c1-2-28-16(24)11-9-12(18)15(20-10-11)22-5-7-23(8-6-22)17(25)21-30(26,27)14-4-3-13(19)29-14/h3-4,9-10H,2,5-8H2,1H3,(H,21,25)
InChIKeyRQEHXCUFAJNTHP-UHFFFAOYSA-N
XLogP2.85
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 52.85
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]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 11526078) is ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(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]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is RQEHXCUFAJNTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O5S2/c1-2-28-16(24)11-9-12(18)15(20-10-11)22-5-7-23(8-6-22)17(25)21-30(26,27)14-4-3-13(19)29-14/h3-4,9-10H,2,5-8H2,1H3,(H,21,25).
What are the key properties of ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 493.39 g/mol, XLogP of 2.85, 5 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]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11526078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).