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

C20H23ClN4O5S — CID 11532836

IUPACethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3C)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O5S/c1-3-30-19(26)15-12-16(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-31(28,29)17-7-5-4-6-14(17)2/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyINWVOWWBLBBQBZ-UHFFFAOYSA-N
MW466.95 g/mol
LogP2.44
Rot. Bonds5

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

ethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11532836) has the molecular formula C20H23ClN4O5S and a molecular weight of 466.95 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID11532836
Molecular FormulaC20H23ClN4O5S
Molecular Weight466.95 g/mol
Exact Mass466.11
IUPAC Nameethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3C)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O5S/c1-3-30-19(26)15-12-16(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-31(28,29)17-7-5-4-6-14(17)2/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyINWVOWWBLBBQBZ-UHFFFAOYSA-N
XLogP2.44
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 52.44
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-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 11532836) is ethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3C)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is INWVOWWBLBBQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5S/c1-3-30-19(26)15-12-16(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-31(28,29)17-7-5-4-6-14(17)2/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27).
What are the key properties of ethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 466.95 g/mol, XLogP of 2.44, 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-[(2-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11532836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).