4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid

C32H28ClN5O10S3 — CID 135570502

About 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid

4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid (PubChem CID 135570502) has the molecular formula C32H28ClN5O10S3 and a molecular weight of 774.26 g/mol. Its IUPAC name is 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid
• PubChem CID: 135570502
• Molecular Formula: C32H28ClN5O10S3
• Molecular Weight: 774.26 g/mol
• Exact Mass: 773.07
• IUPAC Name: 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid
• SMILES: CCN(c1ccc(S(=O)(=O)O)cc1)S(=O)(=O)c1cc(O)c2c(/N=N/c3ccccc3S(=O)(=O)Oc3ccc(NC(=O)CCl)cc3)c(N)ccc2c1
• InChI: InChI=1S/C32H28ClN5O10S3/c1-2-38(22-10-14-24(15-11-22)50(43,44)45)49(41,42)25-17-20-7-16-26(34)32(31(20)28(39)18-25)37-36-27-5-3-4-6-29(27)51(46,47)48-23-12-8-21(9-13-23)35-30(40)19-33/h3-18,39H,2,19,34H2,1H3,(H,35,40)(H,43,44,45)/b37-36+
• InChIKey: OJMHLRYUUXUNOH-BSRQYYOTSA-N
• XLogP: 5.95
• TPSA: 235.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.26
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid?

The IUPAC name of 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid (CID 135570502) is 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid.

What is the SMILES notation for 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid?

The canonical SMILES for 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid is CCN(c1ccc(S(=O)(=O)O)cc1)S(=O)(=O)c1cc(O)c2c(/N=N/c3ccccc3S(=O)(=O)Oc3ccc(NC(=O)CCl)cc3)c(N)ccc2c1.

What is the InChIKey of 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid?

The InChIKey is OJMHLRYUUXUNOH-BSRQYYOTSA-N. The full InChI is InChI=1S/C32H28ClN5O10S3/c1-2-38(22-10-14-24(15-11-22)50(43,44)45)49(41,42)25-17-20-7-16-26(34)32(31(20)28(39)18-25)37-36-27-5-3-4-6-29(27)51(46,47)48-23-12-8-21(9-13-23)35-30(40)19-33/h3-18,39H,2,19,34H2,1H3,(H,35,40)(H,43,44,45)/b37-36+.

What are the key properties of 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid?

4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid has a molecular weight of 774.26 g/mol, XLogP of 5.95, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-5-[[2-[4-[(2-chloroacetyl)amino]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalen-2-yl]sulfonyl-ethylamino]benzenesulfonic acid is sourced from PubChem (CID 135570502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).