4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid

C18H23N3O3S — CID 100963290

IUPAC4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
SMILESCCCCCCNc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C18H23N3O3S/c1-2-3-4-5-14-19-15-6-8-16(9-7-15)20-21-17-10-12-18(13-11-17)25(22,23)24/h6-13,19H,2-5,14H2,1H3,(H,22,23,24)/b21-20+
InChIKeyKMEKYXBXWFOOCV-QZQOTICOSA-N
MW361.47 g/mol
LogP5.34
Rot. Bonds9

About 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid

4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 100963290) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
PubChem CID100963290
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
SMILESCCCCCCNc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C18H23N3O3S/c1-2-3-4-5-14-19-15-6-8-16(9-7-15)20-21-17-10-12-18(13-11-17)25(22,23)24/h6-13,19H,2-5,14H2,1H3,(H,22,23,24)/b21-20+
InChIKeyKMEKYXBXWFOOCV-QZQOTICOSA-N
XLogP5.34
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide
CID 71335414
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
N-octadecyl-4-phenyldiazenylaniline
CID 15787928
[4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid
CID 3027213
4-methylsulfonyl-N-nonylaniline
CID 43129285
4-ethylsulfonyl-N-pentylaniline
CID 43453358
4-[[4-(tetradecylamino)phenyl]diazenyl]benzonitrile
CID 5051990
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
CID 88517615
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632
4-(pentylamino)benzoate
CID 53422656
sodium 4-[[(Z)-octadec-9-enyl]amino]benzenesulfonate
CID 88697998

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid (CID 100963290) is 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid is CCCCCCNc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is KMEKYXBXWFOOCV-QZQOTICOSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-3-4-5-14-19-15-6-8-16(9-7-15)20-21-17-10-12-18(13-11-17)25(22,23)24/h6-13,19H,2-5,14H2,1H3,(H,22,23,24)/b21-20+.
What are the key properties of 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid?
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 361.47 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 100963290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).