ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate

C21H22N4O5S — CID 55641603

IUPACethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C
InChIInChI=1S/C21H22N4O5S/c1-3-30-21(27)18-8-9-19(23-15(18)2)20(26)24-10-12-25(13-11-24)31(28,29)17-6-4-16(14-22)5-7-17/h4-9H,3,10-13H2,1-2H3
InChIKeyNRJROAPCMDNPMO-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.59
Rot. Bonds5

About ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate

ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate (PubChem CID 55641603) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
PubChem CID55641603
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Nameethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C
InChIInChI=1S/C21H22N4O5S/c1-3-30-21(27)18-8-9-19(23-15(18)2)20(26)24-10-12-25(13-11-24)31(28,29)17-6-4-16(14-22)5-7-17/h4-9H,3,10-13H2,1-2H3
InChIKeyNRJROAPCMDNPMO-UHFFFAOYSA-N
XLogP1.59
TPSA120.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55633073
ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630575
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630440
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 41447194
4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 33276974
ethyl 6-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55600393
ethyl 6-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55633049
ethyl 2-methyl-6-[(2-methyl-5-morpholin-4-ylsulfonylphenyl)carbamoyl]pyridine-3-carboxylate
CID 55600474
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate (CID 55641603) is ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C.
What is the InChIKey of ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The InChIKey is NRJROAPCMDNPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-3-30-21(27)18-8-9-19(23-15(18)2)20(26)24-10-12-25(13-11-24)31(28,29)17-6-4-16(14-22)5-7-17/h4-9H,3,10-13H2,1-2H3.
What are the key properties of ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55641603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).