2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile

C17H15ClN4O4S — CID 9184042

IUPAC2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C17H15ClN4O4S/c18-15-11-14(22(23)24)5-6-16(15)20-7-9-21(10-8-20)27(25,26)17-4-2-1-3-13(17)12-19/h1-6,11H,7-10H2
InChIKeyLOHHCTMNGGNVHN-UHFFFAOYSA-N
MW406.85 g/mol
LogP2.63
Rot. Bonds4

About 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 9184042) has the molecular formula C17H15ClN4O4S and a molecular weight of 406.85 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID9184042
Molecular FormulaC17H15ClN4O4S
Molecular Weight406.85 g/mol
Exact Mass406.05
IUPAC Name2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C17H15ClN4O4S/c18-15-11-14(22(23)24)5-6-16(15)20-7-9-21(10-8-20)27(25,26)17-4-2-1-3-13(17)12-19/h1-6,11H,7-10H2
InChIKeyLOHHCTMNGGNVHN-UHFFFAOYSA-N
XLogP2.63
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.63
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-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9195567

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile (CID 9184042) is 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is LOHHCTMNGGNVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S/c18-15-11-14(22(23)24)5-6-16(15)20-7-9-21(10-8-20)27(25,26)17-4-2-1-3-13(17)12-19/h1-6,11H,7-10H2.
What are the key properties of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 406.85 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9184042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).