4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid

C49H46BrClN8O7S — CID 158425701

IUPAC4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-].N#Cc1ccc(N2CCN(Cc3ccccc3Br)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21ClN4O2.C18H17BrN4O2.C7H8O3S/c25-21-8-5-18(6-9-21)23-4-2-1-3-20(23)17-27-11-13-28(14-12-27)22-10-7-19(16-26)24(15-22)29(30)31;19-17-4-2-1-3-15(17)13-21-7-9-22(10-8-21)16-6-5-14(12-20)18(11-16)23(24)25;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-14,17H2;1-6,11H,7-10,13H2;2-5H,1H3,(H,8,9,10)
InChIKeyGIJPOUVDCDQZHB-UHFFFAOYSA-N
MW1006.38 g/mol
LogP9.90
Rot. Bonds10

About 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid

4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid (PubChem CID 158425701) has the molecular formula C49H46BrClN8O7S and a molecular weight of 1006.38 g/mol. Its IUPAC name is 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid
PubChem CID158425701
Molecular FormulaC49H46BrClN8O7S
Molecular Weight1006.38 g/mol
Exact Mass1004.21
IUPAC Name4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-].N#Cc1ccc(N2CCN(Cc3ccccc3Br)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21ClN4O2.C18H17BrN4O2.C7H8O3S/c25-21-8-5-18(6-9-21)23-4-2-1-3-20(23)17-27-11-13-28(14-12-27)22-10-7-19(16-26)24(15-22)29(30)31;19-17-4-2-1-3-15(17)13-21-7-9-22(10-8-21)16-6-5-14(12-20)18(11-16)23(24)25;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-14,17H2;1-6,11H,7-10,13H2;2-5H,1H3,(H,8,9,10)
InChIKeyGIJPOUVDCDQZHB-UHFFFAOYSA-N
XLogP9.90
TPSA201.19 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.38
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile
CID 123327911
1-[[2-(4-chlorophenyl)phenyl]methyl]-4-(4-methylphenyl)piperazine
CID 130244404
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid
CID 170329974
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 140679036
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide
CID 46842674
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-dimethylarsanyl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 87692795
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
CID 53261696
1-[(2-bromophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 1122511
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide
CID 67069333
N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976456

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid (CID 158425701) is 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-].N#Cc1ccc(N2CCN(Cc3ccccc3Br)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid?
The InChIKey is GIJPOUVDCDQZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2.C18H17BrN4O2.C7H8O3S/c25-21-8-5-18(6-9-21)23-4-2-1-3-20(23)17-27-11-13-28(14-12-27)22-10-7-19(16-26)24(15-22)29(30)31;19-17-4-2-1-3-15(17)13-21-7-9-22(10-8-21)16-6-5-14(12-20)18(11-16)23(24)25;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-14,17H2;1-6,11H,7-10,13H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid?
4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid has a molecular weight of 1006.38 g/mol, XLogP of 9.90, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-nitrobenzonitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 158425701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).