2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile

C18H16N4O5S — CID 7942101

IUPAC2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H16N4O5S/c19-13-15-4-1-2-7-17(15)28(26,27)21-10-8-20(9-11-21)18(23)14-5-3-6-16(12-14)22(24)25/h1-7,12H,8-11H2
InChIKeyFELMBTKNPGLFPM-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.61
Rot. Bonds4

About 2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 7942101) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID7942101
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H16N4O5S/c19-13-15-4-1-2-7-17(15)28(26,27)21-10-8-20(9-11-21)18(23)14-5-3-6-16(12-14)22(24)25/h1-7,12H,8-11H2
InChIKeyFELMBTKNPGLFPM-UHFFFAOYSA-N
XLogP1.61
TPSA124.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373
(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone
CID 138105925
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26868415
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 7942101) is 2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is FELMBTKNPGLFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c19-13-15-4-1-2-7-17(15)28(26,27)21-10-8-20(9-11-21)18(23)14-5-3-6-16(12-14)22(24)25/h1-7,12H,8-11H2.
What are the key properties of 2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 400.42 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 7942101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).