3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid

C21H20ClN3O3S — CID 53470585

IUPAC3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(NCCCc3ccccc3)cc2)c(Cl)c1
InChIInChI=1S/C21H20ClN3O3S/c22-20-15-19(29(26,27)28)12-13-21(20)25-24-18-10-8-17(9-11-18)23-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13,15,23H,4,7,14H2,(H,26,27,28)/b25-24+
InChIKeyWOPMNRDTNBDDRQ-OCOZRVBESA-N
MW429.93 g/mol
LogP6.05
Rot. Bonds8

About 3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid

3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 53470585) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid
PubChem CID53470585
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(NCCCc3ccccc3)cc2)c(Cl)c1
InChIInChI=1S/C21H20ClN3O3S/c22-20-15-19(29(26,27)28)12-13-21(20)25-24-18-10-8-17(9-11-18)23-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13,15,23H,4,7,14H2,(H,26,27,28)/b25-24+
InChIKeyWOPMNRDTNBDDRQ-OCOZRVBESA-N
XLogP6.05
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 56.05
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'}

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Related Compounds

4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
4-ethylsulfonyl-N-(3-phenylpropyl)aniline
CID 43689628
2-[4-[(4-amino-2-chlorophenyl)diazenyl]anilino]ethanol
CID 143560290
4-(10-phenyldecylamino)benzoic acid
CID 13079660
SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)
CID 126959941
2-(4-phenyldiazenylanilino)ethanesulfonyl fluoride
CID 3111898
N-octadecyl-4-phenyldiazenylaniline
CID 15787928
sodium (4-phenyldiazenylanilino)methanesulfonic acid
CID 54606161
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
N-[4-(3-phenylpropylamino)phenyl]propane-1-sulfonamide
CID 112984765
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
1-[4-[(3-chloro-4-methylphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 20971650

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid (CID 53470585) is 3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(/N=N/c2ccc(NCCCc3ccccc3)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is WOPMNRDTNBDDRQ-OCOZRVBESA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c22-20-15-19(29(26,27)28)12-13-21(20)25-24-18-10-8-17(9-11-18)23-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13,15,23H,4,7,14H2,(H,26,27,28)/b25-24+.
What are the key properties of 3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid?
3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 429.93 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 53470585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).