[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C20H23N3O6S — CID 2998704

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23N3O6S/c1-2-28-19-17(9-6-10-21-19)20(25)29-15-18(24)22-11-13-23(14-12-22)30(26,27)16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3
InChIKeyCDOUDMYUZXCHEP-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.17
Rot. Bonds7

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2998704) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2998704
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23N3O6S/c1-2-28-19-17(9-6-10-21-19)20(25)29-15-18(24)22-11-13-23(14-12-22)30(26,27)16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3
InChIKeyCDOUDMYUZXCHEP-UHFFFAOYSA-N
XLogP1.17
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2998704) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is CDOUDMYUZXCHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-2-28-19-17(9-6-10-21-19)20(25)29-15-18(24)22-11-13-23(14-12-22)30(26,27)16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3.
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2998704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).