[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate

C21H18N2O5S — CID 3329944

IUPAC[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate
SMILESCc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1C
InChIInChI=1S/C21H18N2O5S/c1-15-3-6-18(13-16(15)2)22-14-17-4-9-20(10-5-17)28-29(26,27)21-11-7-19(8-12-21)23(24)25/h3-14H,1-2H3/b22-14+
InChIKeyWNCMLZHCUDEGEZ-HYARGMPZSA-N
MW410.45 g/mol
LogP4.73
Rot. Bonds6

About [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate

[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 3329944) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID3329944
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate
SMILESCc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1C
InChIInChI=1S/C21H18N2O5S/c1-15-3-6-18(13-16(15)2)22-14-17-4-9-20(10-5-17)28-29(26,27)21-11-7-19(8-12-21)23(24)25/h3-14H,1-2H3/b22-14+
InChIKeyWNCMLZHCUDEGEZ-HYARGMPZSA-N
XLogP4.73
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-chloro-4-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126215281
[4-[(2,5-dimethylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126220484
N-(3-chloro-4-methylphenyl)-1-(4-nitrophenyl)methanimine
CID 690795
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1-(4-nitrophenyl)methanimine
CID 5172630
N-(3-chloro-4-methoxyphenyl)-1-(4-nitrophenyl)methanimine
CID 964364
N-naphthalen-2-yl-1-(4-nitrophenyl)methanimine
CID 826826
[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126072907
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126218592
N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126220781
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217525
N-(4-iodophenyl)-1-(4-nitrophenyl)methanimine
CID 554970

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate (CID 3329944) is [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate is Cc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1C.
What is the InChIKey of [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is WNCMLZHCUDEGEZ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-15-3-6-18(13-16(15)2)22-14-17-4-9-20(10-5-17)28-29(26,27)21-11-7-19(8-12-21)23(24)25/h3-14H,1-2H3/b22-14+.
What are the key properties of [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate?
[4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 410.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)iminomethyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 3329944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).