N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid

C24H25NO3S — CID 174397732

IUPACN-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid
SMILESCCc1ccccc1/N=C/C=Cc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H17N.C7H8O3S/c1-2-16-12-6-7-13-17(16)18-14-8-11-15-9-4-3-5-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-14H,2H2,1H3;2-5H,1H3,(H,8,9,10)/b11-8?,18-14+;
InChIKeyHDUKUFNRMYBVKV-YCXOHMOVSA-N
MW407.54 g/mol
LogP5.91
Rot. Bonds5

About N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid

N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid (PubChem CID 174397732) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid
PubChem CID174397732
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC NameN-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid
SMILESCCc1ccccc1/N=C/C=Cc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H17N.C7H8O3S/c1-2-16-12-6-7-13-17(16)18-14-8-11-15-9-4-3-5-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-14H,2H2,1H3;2-5H,1H3,(H,8,9,10)/b11-8?,18-14+;
InChIKeyHDUKUFNRMYBVKV-YCXOHMOVSA-N
XLogP5.91
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[(2-methylphenyl)iminomethyl]phenyl]benzenesulfonamide
CID 1895635
N-(2-{(E)-[(2,3-dimethylphenyl)imino]methyl}phenyl)-4-methylbenzenesulfonamide
CID 1918361
N-(2-tosylaminobenzylidene)aniline
CID 1894937
N-(2-tosylaminobenzylidene)benzylamine
CID 10861434
N-[2-(allyliminomethyl)phenyl]-4-methylbenzenesulfamide
CID 142771117
N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;trifluoromethanesulfonic acid
CID 174397155
4-methyl-N-[2-[(4-methylphenyl)iminomethyl]phenyl]benzenesulfonamide
CID 1369808
N-[2-(benzenesulfonylmethyl)phenyl]-1-phenylmethanimine
CID 135051736
(E)-2-Methyl-N-[4-(methylsulfonyl)benzylidene]aniline
CID 139077864
(E)-4-methyl-N-(2-phenyl-3H-indol-3-ylidene)benzenesulfonamide
CID 171341847
4-methyl-N-[2-(propan-2-yliminomethyl)phenyl]benzenesulfonamide
CID 779301
N-{2-[(E)-(tert-butylimino)methyl]phenyl}-4-methylbenzenesulfonamide
CID 779447

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid?
The IUPAC name of N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid (CID 174397732) is N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid?
The canonical SMILES for N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid is CCc1ccccc1/N=C/C=Cc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid?
The InChIKey is HDUKUFNRMYBVKV-YCXOHMOVSA-N. The full InChI is InChI=1S/C17H17N.C7H8O3S/c1-2-16-12-6-7-13-17(16)18-14-8-11-15-9-4-3-5-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-14H,2H2,1H3;2-5H,1H3,(H,8,9,10)/b11-8?,18-14+;.
What are the key properties of N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid?
N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid has a molecular weight of 407.54 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-3-phenylprop-2-en-1-imine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174397732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).