5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C26H20N4O14S4 — CID 21065045

IUPAC5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(/C=C/c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1
InChIInChI=1S/C26H20N4O14S4/c31-29(32)21-3-1-5-23(15-21)45(35,36)27-19-11-9-17(25(13-19)47(39,40)41)7-8-18-10-12-20(14-26(18)48(42,43)44)28-46(37,38)24-6-2-4-22(16-24)30(33)34/h1-16,27-28H,(H,39,40,41)(H,42,43,44)/b8-7+
InChIKeyHFZAJEDUTKJPEE-BQYQJAHWSA-N
MW740.73 g/mol
LogP3.77
Rot. Bonds12

About 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 21065045) has the molecular formula C26H20N4O14S4 and a molecular weight of 740.73 g/mol. Its IUPAC name is 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID21065045
Molecular FormulaC26H20N4O14S4
Molecular Weight740.73 g/mol
Exact Mass739.99
IUPAC Name5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(/C=C/c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1
InChIInChI=1S/C26H20N4O14S4/c31-29(32)21-3-1-5-23(15-21)45(35,36)27-19-11-9-17(25(13-19)47(39,40)41)7-8-18-10-12-20(14-26(18)48(42,43)44)28-46(37,38)24-6-2-4-22(16-24)30(33)34/h1-16,27-28H,(H,39,40,41)(H,42,43,44)/b8-7+
InChIKeyHFZAJEDUTKJPEE-BQYQJAHWSA-N
XLogP3.77
TPSA287.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.73
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 21065044
CID 131878573
CID 131878573
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid
CID 161248412
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
8-[[3-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid
CID 13152136
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 21065045) is 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(/C=C/c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1.
What is the InChIKey of 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is HFZAJEDUTKJPEE-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H20N4O14S4/c31-29(32)21-3-1-5-23(15-21)45(35,36)27-19-11-9-17(25(13-19)47(39,40)41)7-8-18-10-12-20(14-26(18)48(42,43)44)28-46(37,38)24-6-2-4-22(16-24)30(33)34/h1-16,27-28H,(H,39,40,41)(H,42,43,44)/b8-7+.
What are the key properties of 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 740.73 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 21065045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).