4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate

C21H18Cl2N3O2S- — CID 176786518

IUPAC4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2cc(Cl)c(S(=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H19Cl2N3O2S/c1-2-26(14-15-6-4-3-5-7-15)17-10-8-16(9-11-17)24-25-20-12-19(23)21(29(27)28)13-18(20)22/h3-13H,2,14H2,1H3,(H,27,28)/p-1/b25-24+
InChIKeyZDYJRLZNLUAWPY-OCOZRVBESA-M
MW447.37 g/mol
LogP6.67
Rot. Bonds7

About 4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate

4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate (PubChem CID 176786518) has the molecular formula C21H18Cl2N3O2S- and a molecular weight of 447.37 g/mol. Its IUPAC name is 4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate.

Molecular Properties

Compound Name4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate
PubChem CID176786518
Molecular FormulaC21H18Cl2N3O2S-
Molecular Weight447.37 g/mol
Exact Mass446.05
IUPAC Name4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2cc(Cl)c(S(=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H19Cl2N3O2S/c1-2-26(14-15-6-4-3-5-7-15)17-10-8-16(9-11-17)24-25-20-12-19(23)21(29(27)28)13-18(20)22/h3-13H,2,14H2,1H3,(H,27,28)/p-1/b25-24+
InChIKeyZDYJRLZNLUAWPY-OCOZRVBESA-M
XLogP6.67
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)
CID 126959941
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride
CID 138401822
2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
CID 20831759
2-benzyl-5-[[4-(diethylamino)phenyl]diazenyl]isoindole-1,3-dione
CID 101452712
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
N-benzyl-4-(bromomethyl)-N-ethylaniline
CID 107079787
N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
CID 86120497
N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate
CID 90474907
N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline
CID 123495257
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
4-(2-aminoethyl)-N-benzyl-N-ethylaniline
CID 63783223

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate?
The IUPAC name of 4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate (CID 176786518) is 4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate.
What is the SMILES notation for 4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate?
The canonical SMILES for 4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate is CCN(Cc1ccccc1)c1ccc(/N=N/c2cc(Cl)c(S(=O)[O-])cc2Cl)cc1.
What is the InChIKey of 4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate?
The InChIKey is ZDYJRLZNLUAWPY-OCOZRVBESA-M. The full InChI is InChI=1S/C21H19Cl2N3O2S/c1-2-26(14-15-6-4-3-5-7-15)17-10-8-16(9-11-17)24-25-20-12-19(23)21(29(27)28)13-18(20)22/h3-13H,2,14H2,1H3,(H,27,28)/p-1/b25-24+.
What are the key properties of 4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate?
4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate has a molecular weight of 447.37 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate is sourced from PubChem (CID 176786518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).