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

C19H20ClFN4O5S — CID 11691323

IUPACethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C19H20ClFN4O5S/c1-2-30-18(26)13-11-16(20)17(22-12-13)24-7-9-25(10-8-24)19(27)23-31(28,29)15-5-3-14(21)4-6-15/h3-6,11-12H,2,7-10H2,1H3,(H,23,27)
InChIKeyLWUMYRAPPSSZQT-UHFFFAOYSA-N
MW470.91 g/mol
LogP2.27
Rot. Bonds5

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

ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11691323) has the molecular formula C19H20ClFN4O5S and a molecular weight of 470.91 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID11691323
Molecular FormulaC19H20ClFN4O5S
Molecular Weight470.91 g/mol
Exact Mass470.08
IUPAC Nameethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C19H20ClFN4O5S/c1-2-30-18(26)13-11-16(20)17(22-12-13)24-7-9-25(10-8-24)19(27)23-31(28,29)15-5-3-14(21)4-6-15/h3-6,11-12H,2,7-10H2,1H3,(H,23,27)
InChIKeyLWUMYRAPPSSZQT-UHFFFAOYSA-N
XLogP2.27
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 11691323) is ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is LWUMYRAPPSSZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O5S/c1-2-30-18(26)13-11-16(20)17(22-12-13)24-7-9-25(10-8-24)19(27)23-31(28,29)15-5-3-14(21)4-6-15/h3-6,11-12H,2,7-10H2,1H3,(H,23,27).
What are the key properties of ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 470.91 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(4-fluorophenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11691323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).