[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C18H17Cl2N3O5S — CID 3905911

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2N3O5S/c19-14-6-7-15(20)21-17(14)18(25)28-12-16(24)22-8-10-23(11-9-22)29(26,27)13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeySHMPWUWSIBVEBF-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.08
Rot. Bonds5

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 3905911) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID3905911
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc(Cl)ccc1Cl
InChIInChI=1S/C18H17Cl2N3O5S/c19-14-6-7-15(20)21-17(14)18(25)28-12-16(24)22-8-10-23(11-9-22)29(26,27)13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeySHMPWUWSIBVEBF-UHFFFAOYSA-N
XLogP2.08
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2424890
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9120355
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 25163218
{[4-Chloro-3-(dimethylsulfamoyl)phenyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4536858
[2-(N-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2705773
2-[4-(2,4-Dimethylbenzenesulfonyl)piperazin-1-yl]-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 25162115
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(2-methylpropyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4885371
[(1,1-Dioxo-1lambda6-thiolan-3-yl)(ethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979818
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 24979932
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2705776
{[3-(Morpholine-4-sulfonyl)phenyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4014942

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 3905911) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc(Cl)ccc1Cl.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is SHMPWUWSIBVEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c19-14-6-7-15(20)21-17(14)18(25)28-12-16(24)22-8-10-23(11-9-22)29(26,27)13-4-2-1-3-5-13/h1-7H,8-12H2.
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 458.32 g/mol, XLogP of 2.08, 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] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 3905911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).