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

C17H14Cl2N4O4S — CID 29107230

IUPAC4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N4O4S/c18-13-2-1-3-14(19)17(13)28(26,27)22-8-6-21(7-9-22)15-5-4-12(11-20)10-16(15)23(24)25/h1-5,10H,6-9H2
InChIKeyPFFBBAVJZHYDIZ-UHFFFAOYSA-N
MW441.30 g/mol
LogP3.28
Rot. Bonds4

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

4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile (PubChem CID 29107230) has the molecular formula C17H14Cl2N4O4S and a molecular weight of 441.30 g/mol. Its IUPAC name is 4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
PubChem CID29107230
Molecular FormulaC17H14Cl2N4O4S
Molecular Weight441.30 g/mol
Exact Mass440.01
IUPAC Name4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N4O4S/c18-13-2-1-3-14(19)17(13)28(26,27)22-8-6-21(7-9-22)15-5-4-12(11-20)10-16(15)23(24)25/h1-5,10H,6-9H2
InChIKeyPFFBBAVJZHYDIZ-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

3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile
CID 133478256
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
CID 16797153
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 39772326
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 29107232
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 16558707
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile (CID 29107230) is 4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile is N#Cc1ccc(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile?
The InChIKey is PFFBBAVJZHYDIZ-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)15-5-4-12(11-20)10-16(15)23(24)25/h1-5,10H,6-9H2.
What are the key properties of 4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile?
4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-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 4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 29107230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).