5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C34H30N4O16S5 — CID 135755774

About 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 135755774) has the molecular formula C34H30N4O16S5 and a molecular weight of 910.96 g/mol. Its IUPAC name is 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 135755774
• Molecular Formula: C34H30N4O16S5
• Molecular Weight: 910.96 g/mol
• Exact Mass: 910.03
• IUPAC Name: 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(=O)CCS(=O)(=O)c4ccccc4)c3c2O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C34H30N4O16S5/c39-30(13-15-55(42,43)23-7-3-1-4-8-23)35-22-11-12-26(28(19-22)58(49,50)51)37-38-33-29(59(52,53)54)18-21-17-25(57(46,47)48)20-27(32(21)34(33)41)36-31(40)14-16-56(44,45)24-9-5-2-6-10-24/h1-12,17-20,41H,13-16H2,(H,35,39)(H,36,40)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b38-37+
• InChIKey: ARRRNFBWXZZVSZ-HEFFKOSUSA-N
• XLogP: 4.31
• TPSA: 334.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.96
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 135755774) is 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(=O)CCS(=O)(=O)c4ccccc4)c3c2O)c(S(=O)(=O)O)c1.

What is the InChIKey of 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is ARRRNFBWXZZVSZ-HEFFKOSUSA-N. The full InChI is InChI=1S/C34H30N4O16S5/c39-30(13-15-55(42,43)23-7-3-1-4-8-23)35-22-11-12-26(28(19-22)58(49,50)51)37-38-33-29(59(52,53)54)18-21-17-25(57(46,47)48)20-27(32(21)34(33)41)36-31(40)14-16-56(44,45)24-9-5-2-6-10-24/h1-12,17-20,41H,13-16H2,(H,35,39)(H,36,40)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b38-37+.

What are the key properties of 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 910.96 g/mol, XLogP of 4.31, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(benzenesulfonyl)propanoylamino]-3-[[4-[3-(benzenesulfonyl)propanoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135755774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).