(2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

C20H17Cl2N3O3S — CID 165365353

IUPAC(2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C20H17Cl2N3O3S/c1-25(2)17-8-4-15(5-9-17)23-24-16-6-10-18(11-7-16)29(26,27)28-20-12-3-14(21)13-19(20)22/h3-13H,1-2H3/b24-23+
InChIKeyQHHUUQJPDHIDFT-WCWDXBQESA-N
MW450.35 g/mol
LogP6.24
Rot. Bonds6

About (2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

(2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 165365353) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID165365353
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name(2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C20H17Cl2N3O3S/c1-25(2)17-8-4-15(5-9-17)23-24-16-6-10-18(11-7-16)29(26,27)28-20-12-3-14(21)13-19(20)22/h3-13H,1-2H3/b24-23+
InChIKeyQHHUUQJPDHIDFT-WCWDXBQESA-N
XLogP6.24
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of (2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 165365353) is (2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for (2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for (2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3ccc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of (2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is QHHUUQJPDHIDFT-WCWDXBQESA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c1-25(2)17-8-4-15(5-9-17)23-24-16-6-10-18(11-7-16)29(26,27)28-20-12-3-14(21)13-19(20)22/h3-13H,1-2H3/b24-23+.
What are the key properties of (2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
(2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 450.35 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 165365353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).