4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide

C30H48N4O2S — CID 71335414

IUPAC4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C30H48N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-27-18-20-28(21-19-27)33-34-29-22-24-30(25-23-29)37(31,35)36/h18-25,32H,2-17,26H2,1H3,(H2,31,35,36)/b34-33+
InChIKeyREOHCOMQVIDFOT-JEIPZWNWSA-N
MW528.81 g/mol
LogP9.42
Rot. Bonds21

About 4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide

4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide (PubChem CID 71335414) has the molecular formula C30H48N4O2S and a molecular weight of 528.81 g/mol. Its IUPAC name is 4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide
PubChem CID71335414
Molecular FormulaC30H48N4O2S
Molecular Weight528.81 g/mol
Exact Mass528.35
IUPAC Name4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C30H48N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-27-18-20-28(21-19-27)33-34-29-22-24-30(25-23-29)37(31,35)36/h18-25,32H,2-17,26H2,1H3,(H2,31,35,36)/b34-33+
InChIKeyREOHCOMQVIDFOT-JEIPZWNWSA-N
XLogP9.42
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.81
LogP ≤ 59.42
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'}

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Related Compounds

4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
N-octadecyl-4-phenyldiazenylaniline
CID 15787928
4-methylsulfonyl-N-nonylaniline
CID 43129285
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
4-ethylsulfonyl-N-pentylaniline
CID 43453358
[4-[[4-(octadecylamino)phenyl]diazenyl]phenyl]arsonic acid
CID 3027213
4-[[4-(tetradecylamino)phenyl]diazenyl]benzonitrile
CID 5051990
4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
CID 88517615
4-(3-aminopropylamino)benzenesulfonamide
CID 43453740
4-[(4-butoxyphenyl)diazenyl]benzenesulfonamide
CID 3089332
2-methyl-5-(pentylamino)benzenesulfonamide
CID 28653503
4-[3-(dimethylamino)propylamino]benzenesulfonamide
CID 23290121

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide?
The IUPAC name of 4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide (CID 71335414) is 4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide is CCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide?
The InChIKey is REOHCOMQVIDFOT-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H48N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-27-18-20-28(21-19-27)33-34-29-22-24-30(25-23-29)37(31,35)36/h18-25,32H,2-17,26H2,1H3,(H2,31,35,36)/b34-33+.
What are the key properties of 4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide?
4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide has a molecular weight of 528.81 g/mol, XLogP of 9.42, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(octadecylamino)phenyl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 71335414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).