2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C17H12Cl4N4O3S — CID 16546937

IUPAC2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)CC1
InChIInChI=1S/C17H12Cl4N4O3S/c18-12-13(19)15(23-16(21)14(12)20)17(26)24-5-7-25(8-6-24)29(27,28)11-4-2-1-3-10(11)9-22/h1-4H,5-8H2
InChIKeyRMRGAMLCNYFUPV-UHFFFAOYSA-N
MW494.19 g/mol
LogP3.71
Rot. Bonds3

About 2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 16546937) has the molecular formula C17H12Cl4N4O3S and a molecular weight of 494.19 g/mol. Its IUPAC name is 2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID16546937
Molecular FormulaC17H12Cl4N4O3S
Molecular Weight494.19 g/mol
Exact Mass491.94
IUPAC Name2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)CC1
InChIInChI=1S/C17H12Cl4N4O3S/c18-12-13(19)15(23-16(21)14(12)20)17(26)24-5-7-25(8-6-24)29(27,28)11-4-2-1-3-10(11)9-22/h1-4H,5-8H2
InChIKeyRMRGAMLCNYFUPV-UHFFFAOYSA-N
XLogP3.71
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.19
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
2-[4-[4-(1,2,4-triazol-1-ylmethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679916
2-[4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110396125
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26898924
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 30879579
2-[4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 78772731

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 16546937) is 2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is RMRGAMLCNYFUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl4N4O3S/c18-12-13(19)15(23-16(21)14(12)20)17(26)24-5-7-25(8-6-24)29(27,28)11-4-2-1-3-10(11)9-22/h1-4H,5-8H2.
What are the key properties of 2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 494.19 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,5,6-tetrachloropyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 16546937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).