5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C26H18N4O14S4-2 — CID 21065044

IUPAC5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
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)/p-2/b8-7+
InChIKeyHFZAJEDUTKJPEE-BQYQJAHWSA-L
MW738.71 g/mol
LogP3.08
Rot. Bonds12

About 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 21065044) has the molecular formula C26H18N4O14S4-2 and a molecular weight of 738.71 g/mol. Its IUPAC name is 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Name5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID21065044
Molecular FormulaC26H18N4O14S4-2
Molecular Weight738.71 g/mol
Exact Mass737.97
IUPAC Name5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
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)/p-2/b8-7+
InChIKeyHFZAJEDUTKJPEE-BQYQJAHWSA-L
XLogP3.08
TPSA293.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.71
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-sulfophenyl]ethenyl]benzenesulfonic acid
CID 21065045
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
silver 3-nitrobenzenesulfonate
CID 139842266
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 21065044) is 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate 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-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is HFZAJEDUTKJPEE-BQYQJAHWSA-L. 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)/p-2/b8-7+.
What are the key properties of 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 738.71 g/mol, XLogP of 3.08, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 21065044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).