4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

C28H20ClN3O7S2 — CID 156681942

IUPAC4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(NS(=O)(=O)c2ccccc2)c2c(O)c(/N=N/c3cc(Cl)ccc3Oc3ccccc3)ccc2c1
InChIInChI=1S/C28H20ClN3O7S2/c29-19-12-14-26(39-20-7-3-1-4-8-20)24(16-19)31-30-23-13-11-18-15-22(41(36,37)38)17-25(27(18)28(23)33)32-40(34,35)21-9-5-2-6-10-21/h1-17,32-33H,(H,36,37,38)/b31-30+
InChIKeyMLPYYYOACDWZBP-NVQSTNCTSA-N
MW610.07 g/mol
LogP7.45
Rot. Bonds8

About 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (PubChem CID 156681942) has the molecular formula C28H20ClN3O7S2 and a molecular weight of 610.07 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
PubChem CID156681942
Molecular FormulaC28H20ClN3O7S2
Molecular Weight610.07 g/mol
Exact Mass609.04
IUPAC Name4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(NS(=O)(=O)c2ccccc2)c2c(O)c(/N=N/c3cc(Cl)ccc3Oc3ccccc3)ccc2c1
InChIInChI=1S/C28H20ClN3O7S2/c29-19-12-14-26(39-20-7-3-1-4-8-20)24(16-19)31-30-23-13-11-18-15-22(41(36,37)38)17-25(27(18)28(23)33)32-40(34,35)21-9-5-2-6-10-21/h1-17,32-33H,(H,36,37,38)/b31-30+
InChIKeyMLPYYYOACDWZBP-NVQSTNCTSA-N
XLogP7.45
TPSA154.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic 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

3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-(4-methyl-N-sulfoanilino)naphthalene-2,7-disulfonic acid
CID 136912022
3-[(5-chloro-2-phenoxyphenyl)sulfamoyl]benzoic acid
CID 45464935
sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 101114729
4-amino-5-hydroxy-6-[(2-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136951636
N-[4-[(5-chloro-2-phenoxyphenyl)sulfamoyl]phenyl]acetamide
CID 2205494
4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 135517467
4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137253692
methyl 2-[4-[(5-chloro-2-phenoxyphenyl)sulfamoyl]phenoxy]acetate
CID 126252916
[2-(benzenesulfonamido)-4-chlorophenyl] acetate
CID 51700783
3-bromo-N-(5-chloro-2-phenoxyphenyl)-4-methoxybenzenesulfonamide
CID 21372759
N-(5-chloro-2-phenoxyphenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 9172981
N-(5-chloro-2-ethoxyphenyl)benzenesulfonamide
CID 47310702

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (CID 156681942) is 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(NS(=O)(=O)c2ccccc2)c2c(O)c(/N=N/c3cc(Cl)ccc3Oc3ccccc3)ccc2c1.
What is the InChIKey of 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is MLPYYYOACDWZBP-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H20ClN3O7S2/c29-19-12-14-26(39-20-7-3-1-4-8-20)24(16-19)31-30-23-13-11-18-15-22(41(36,37)38)17-25(27(18)28(23)33)32-40(34,35)21-9-5-2-6-10-21/h1-17,32-33H,(H,36,37,38)/b31-30+.
What are the key properties of 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?
4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 610.07 g/mol, XLogP of 7.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-6-[(5-chloro-2-phenoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 156681942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).