[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C18H16Cl3N3O5S — CID 5026399

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H16Cl3N3O5S/c19-13-10-22-17(16(21)15(13)20)18(26)29-11-14(25)23-6-8-24(9-7-23)30(27,28)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKeyZCBMGSNXORRYJC-UHFFFAOYSA-N
MW492.77 g/mol
LogP2.73
Rot. Bonds5

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 5026399) has the molecular formula C18H16Cl3N3O5S and a molecular weight of 492.77 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID5026399
Molecular FormulaC18H16Cl3N3O5S
Molecular Weight492.77 g/mol
Exact Mass490.99
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H16Cl3N3O5S/c19-13-10-22-17(16(21)15(13)20)18(26)29-11-14(25)23-6-8-24(9-7-23)30(27,28)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKeyZCBMGSNXORRYJC-UHFFFAOYSA-N
XLogP2.73
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.77
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 5026399) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is ZCBMGSNXORRYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O5S/c19-13-10-22-17(16(21)15(13)20)18(26)29-11-14(25)23-6-8-24(9-7-23)30(27,28)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2.
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 492.77 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 5026399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).