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

C20H23ClN4O5S — CID 11503687

IUPACethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O5S/c1-3-30-19(26)15-12-17(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-31(28,29)16-6-4-14(2)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyPSJMJDNZFUDWHS-UHFFFAOYSA-N
MW466.95 g/mol
LogP2.44
Rot. Bonds5

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

ethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11503687) has the molecular formula C20H23ClN4O5S and a molecular weight of 466.95 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID11503687
Molecular FormulaC20H23ClN4O5S
Molecular Weight466.95 g/mol
Exact Mass466.11
IUPAC Nameethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O5S/c1-3-30-19(26)15-12-17(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-31(28,29)16-6-4-14(2)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyPSJMJDNZFUDWHS-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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Related Compounds

Ethyl 6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)nicotinate
CID 11497605
3-Methylbutyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11504760
Ethyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11526078
Ethyl 5-chloro-6-[4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11532836
Ethyl 5-chloro-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11561528
Ethyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperidin-1-yl]nicotinate
CID 11620159
Isopropyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11627571
Methyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11641496
Ethyl 5-chloro-6-[4-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11656053
Ethyl 5-chloro-6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11684524
Ethyl 5-chloro-6-[4-({[(4-fluorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11691323
Propyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)-piperazin-1-yl]nicotinate
CID 11699088

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 11503687) is ethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is PSJMJDNZFUDWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5S/c1-3-30-19(26)15-12-17(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-31(28,29)16-6-4-14(2)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27).
What are the key properties of ethyl 5-chloro-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(4-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-[(4-methylphenyl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11503687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).