2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile

C24H22N4O4S — CID 16618086

IUPAC2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C24H22N4O4S/c25-17-21-3-1-2-4-24(21)20-7-5-19(6-8-20)18-26-13-15-27(16-14-26)33(31,32)23-11-9-22(10-12-23)28(29)30/h1-12H,13-16,18H2
InChIKeyCDOCMDDLDHAYKV-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.64
Rot. Bonds6

About 2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile

2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile (PubChem CID 16618086) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
PubChem CID16618086
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C24H22N4O4S/c25-17-21-3-1-2-4-24(21)20-7-5-19(6-8-20)18-26-13-15-27(16-14-26)33(31,32)23-11-9-22(10-12-23)28(29)30/h1-12H,13-16,18H2
InChIKeyCDOCMDDLDHAYKV-UHFFFAOYSA-N
XLogP3.64
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.64
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

2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 31262539
2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 37068902
2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 16618131
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 126651868
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
2-[4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 25343963

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile (CID 16618086) is 2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is CDOCMDDLDHAYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c25-17-21-3-1-2-4-24(21)20-7-5-19(6-8-20)18-26-13-15-27(16-14-26)33(31,32)23-11-9-22(10-12-23)28(29)30/h1-12H,13-16,18H2.
What are the key properties of 2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 462.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 16618086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).