4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate

C16H17Cl2N4O3S- — CID 23260744

IUPAC4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate
SMILESCCN(CC)c1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(N)c1
InChIInChI=1S/C16H18Cl2N4O3S/c1-3-22(4-2)10-5-6-14(13(19)7-10)20-21-15-8-12(18)16(9-11(15)17)26(23,24)25/h5-9H,3-4,19H2,1-2H3,(H,23,24,25)/p-1/b21-20+
InChIKeyKZQOUMBSDWFVFL-QZQOTICOSA-M
MW416.31 g/mol
LogP4.74
Rot. Bonds6

About 4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate

4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate (PubChem CID 23260744) has the molecular formula C16H17Cl2N4O3S- and a molecular weight of 416.31 g/mol. Its IUPAC name is 4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate
PubChem CID23260744
Molecular FormulaC16H17Cl2N4O3S-
Molecular Weight416.31 g/mol
Exact Mass415.04
IUPAC Name4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate
SMILESCCN(CC)c1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(N)c1
InChIInChI=1S/C16H18Cl2N4O3S/c1-3-22(4-2)10-5-6-14(13(19)7-10)20-21-15-8-12(18)16(9-11(15)17)26(23,24)25/h5-9H,3-4,19H2,1-2H3,(H,23,24,25)/p-1/b21-20+
InChIKeyKZQOUMBSDWFVFL-QZQOTICOSA-M
XLogP4.74
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831943
2-amino-4-(diethylamino)benzenesulfonamide
CID 79460140
SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)
CID 126959941
3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
CID 89078711
bis(4-amino-2-chloro-5-methylbenzenesulfonate);nickel(2+)
CID 101303855
3-[(2,4-diaminophenyl)diazenyl]-7-(diethylamino)chromen-2-one
CID 132564493
1-N,1-N-diethyl-4-fluorobenzene-1,3-diamine
CID 39237480
2-(3-amino-N-ethyl-4-sulfamoylanilino)acetamide
CID 103101163
sodium [2-amino-5-(diethylamino)phenyl]sulfanyl sulfate
CID 176656196
2-amino-4-[ethyl(propyl)amino]benzenesulfonamide
CID 79466974
sodium 2,4,5-trichlorobenzenesulfonate
CID 23673597

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate?
The IUPAC name of 4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate (CID 23260744) is 4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate.
What is the SMILES notation for 4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate?
The canonical SMILES for 4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate is CCN(CC)c1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(N)c1.
What is the InChIKey of 4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate?
The InChIKey is KZQOUMBSDWFVFL-QZQOTICOSA-M. The full InChI is InChI=1S/C16H18Cl2N4O3S/c1-3-22(4-2)10-5-6-14(13(19)7-10)20-21-15-8-12(18)16(9-11(15)17)26(23,24)25/h5-9H,3-4,19H2,1-2H3,(H,23,24,25)/p-1/b21-20+.
What are the key properties of 4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate?
4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate has a molecular weight of 416.31 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 23260744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).