3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile

C17H14Cl2N4O4S — CID 133478256

IUPAC3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1
InChIInChI=1S/C17H14Cl2N4O4S/c18-13-2-1-3-14(19)17(13)28(26,27)22-8-6-21(7-9-22)16-10-12(11-20)4-5-15(16)23(24)25/h1-5,10H,6-9H2
InChIKeySOPBQASUWUFDMY-UHFFFAOYSA-N
MW441.30 g/mol
LogP3.28
Rot. Bonds4

About 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile

3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile (PubChem CID 133478256) has the molecular formula C17H14Cl2N4O4S and a molecular weight of 441.30 g/mol. Its IUPAC name is 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile
PubChem CID133478256
Molecular FormulaC17H14Cl2N4O4S
Molecular Weight441.30 g/mol
Exact Mass440.01
IUPAC Name3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1
InChIInChI=1S/C17H14Cl2N4O4S/c18-13-2-1-3-14(19)17(13)28(26,27)22-8-6-21(7-9-22)16-10-12(11-20)4-5-15(16)23(24)25/h1-5,10H,6-9H2
InChIKeySOPBQASUWUFDMY-UHFFFAOYSA-N
XLogP3.28
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 53.28
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-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
CID 29107230
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 133478173
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide
CID 170699594
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
CID 16797153
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
CID 2978610

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile (CID 133478256) is 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1.
What is the InChIKey of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile?
The InChIKey is SOPBQASUWUFDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O4S/c18-13-2-1-3-14(19)17(13)28(26,27)22-8-6-21(7-9-22)16-10-12(11-20)4-5-15(16)23(24)25/h1-5,10H,6-9H2.
What are the key properties of 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile?
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile has a molecular weight of 441.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 133478256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).