2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile

C17H15N5O6S — CID 26453982

IUPAC2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H15N5O6S/c18-12-13-3-1-2-4-17(13)29(27,28)20-9-7-19(8-10-20)15-6-5-14(21(23)24)11-16(15)22(25)26/h1-6,11H,7-10H2
InChIKeyZBZSTWGXXALYET-UHFFFAOYSA-N
MW417.40 g/mol
LogP1.89
Rot. Bonds5

About 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 26453982) has the molecular formula C17H15N5O6S and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID26453982
Molecular FormulaC17H15N5O6S
Molecular Weight417.40 g/mol
Exact Mass417.07
IUPAC Name2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H15N5O6S/c18-12-13-3-1-2-4-17(13)29(27,28)20-9-7-19(8-10-20)15-6-5-14(21(23)24)11-16(15)22(25)26/h1-6,11H,7-10H2
InChIKeyZBZSTWGXXALYET-UHFFFAOYSA-N
XLogP1.89
TPSA150.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277
2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9195567
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
CID 29107230
1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 55346800
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile (CID 26453982) is 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is ZBZSTWGXXALYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O6S/c18-12-13-3-1-2-4-17(13)29(27,28)20-9-7-19(8-10-20)15-6-5-14(21(23)24)11-16(15)22(25)26/h1-6,11H,7-10H2.
What are the key properties of 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 417.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 26453982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).