[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate

C20H23N3O5S — CID 7776186

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccn3)CC2)c(C)c1
InChIInChI=1S/C20H23N3O5S/c1-15-6-7-18(16(2)13-15)29(26,27)23-11-9-22(10-12-23)19(24)14-28-20(25)17-5-3-4-8-21-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVBWGRPGGQMXZBU-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.39
Rot. Bonds5

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7776186) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7776186
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccn3)CC2)c(C)c1
InChIInChI=1S/C20H23N3O5S/c1-15-6-7-18(16(2)13-15)29(26,27)23-11-9-22(10-12-23)19(24)14-28-20(25)17-5-3-4-8-21-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVBWGRPGGQMXZBU-UHFFFAOYSA-N
XLogP1.39
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate (CID 7776186) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccn3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is VBWGRPGGQMXZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-15-6-7-18(16(2)13-15)29(26,27)23-11-9-22(10-12-23)19(24)14-28-20(25)17-5-3-4-8-21-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 7776186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).