ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

C20H22ClN5O5S2 — CID 11677907

IUPACethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2C)nc1C
InChIInChI=1S/C20H22ClN5O5S2/c1-4-31-19(27)15-9-14(10-22)18(23-13(15)3)26-8-7-25(11-12(26)2)20(28)24-33(29,30)17-6-5-16(21)32-17/h5-6,9,12H,4,7-8,11H2,1-3H3,(H,24,28)
InChIKeyCSJGQSBCSQFHSP-UHFFFAOYSA-N
MW512.01 g/mol
LogP2.76
Rot. Bonds5

About ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 11677907) has the molecular formula C20H22ClN5O5S2 and a molecular weight of 512.01 g/mol. Its IUPAC name is ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID11677907
Molecular FormulaC20H22ClN5O5S2
Molecular Weight512.01 g/mol
Exact Mass511.08
IUPAC Nameethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2C)nc1C
InChIInChI=1S/C20H22ClN5O5S2/c1-4-31-19(27)15-9-14(10-22)18(23-13(15)3)26-8-7-25(11-12(26)2)20(28)24-33(29,30)17-6-5-16(21)32-17/h5-6,9,12H,4,7-8,11H2,1-3H3,(H,24,28)
InChIKeyCSJGQSBCSQFHSP-UHFFFAOYSA-N
XLogP2.76
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

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 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 11519648
Ethyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11526078
Ethyl 6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-5-cyano-2-methylnicotinate
CID 11569565
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 6-[4-(benzenesulfonylcarbamoyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
CID 11684912
Propyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)-piperazin-1-yl]nicotinate
CID 11699088
Ethyl 6-[4-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)nicotinate
CID 11699570
Butyl 5-chloro-6-[4-({[(5-chloro-2-thienyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11706300

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate (CID 11677907) is ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2C)nc1C.
What is the InChIKey of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is CSJGQSBCSQFHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O5S2/c1-4-31-19(27)15-9-14(10-22)18(23-13(15)3)26-8-7-25(11-12(26)2)20(28)24-33(29,30)17-6-5-16(21)32-17/h5-6,9,12H,4,7-8,11H2,1-3H3,(H,24,28).
What are the key properties of ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate?
ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 512.01 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]-2-methylpiperazin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 11677907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).