2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile

C17H16N4O4S — CID 4314377

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H16N4O4S/c18-13-14-12-15(21(22)23)6-7-17(14)19-8-10-20(11-9-19)26(24,25)16-4-2-1-3-5-16/h1-7,12H,8-11H2
InChIKeyLKCCOAPCWJNSTF-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.98
Rot. Bonds4

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile

2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile (PubChem CID 4314377) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
PubChem CID4314377
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H16N4O4S/c18-13-14-12-15(21(22)23)6-7-17(14)19-8-10-20(11-9-19)26(24,25)16-4-2-1-3-5-16/h1-7,12H,8-11H2
InChIKeyLKCCOAPCWJNSTF-UHFFFAOYSA-N
XLogP1.98
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 99802300
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 798190
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile (CID 4314377) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile?
The InChIKey is LKCCOAPCWJNSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c18-13-14-12-15(21(22)23)6-7-17(14)19-8-10-20(11-9-19)26(24,25)16-4-2-1-3-5-16/h1-7,12H,8-11H2.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile?
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile has a molecular weight of 372.41 g/mol, XLogP of 1.98, 4 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]-5-nitrobenzonitrile is sourced from PubChem (CID 4314377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).