sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate

C24H19N4NaO7S2 — CID 5490100

IUPACsodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccc(Nc2ccccc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C24H20N4O7S2.Na/c29-28(30)23-16-20(36(31,32)27-18-9-5-2-6-10-18)12-14-21(23)26-19-11-13-22(24(15-19)37(33,34)35)25-17-7-3-1-4-8-17;/h1-16,25-27H,(H,33,34,35);/q;+1/p-1
InChIKeySHOIFWGEFRXVJW-UHFFFAOYSA-M
MW562.56 g/mol
LogP1.79
Rot. Bonds9

About sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate

sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate (PubChem CID 5490100) has the molecular formula C24H19N4NaO7S2 and a molecular weight of 562.56 g/mol. Its IUPAC name is sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate
PubChem CID5490100
Molecular FormulaC24H19N4NaO7S2
Molecular Weight562.56 g/mol
Exact Mass562.06
IUPAC Namesodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccc(Nc2ccccc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C24H20N4O7S2.Na/c29-28(30)23-16-20(36(31,32)27-18-9-5-2-6-10-18)12-14-21(23)26-19-11-13-22(24(15-19)37(33,34)35)25-17-7-3-1-4-8-17;/h1-16,25-27H,(H,33,34,35);/q;+1/p-1
InChIKeySHOIFWGEFRXVJW-UHFFFAOYSA-M
XLogP1.79
TPSA170.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate?
The IUPAC name of sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate (CID 5490100) is sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate.
What is the SMILES notation for sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate?
The canonical SMILES for sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccc(Nc2ccccc2)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate?
The InChIKey is SHOIFWGEFRXVJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N4O7S2.Na/c29-28(30)23-16-20(36(31,32)27-18-9-5-2-6-10-18)12-14-21(23)26-19-11-13-22(24(15-19)37(33,34)35)25-17-7-3-1-4-8-17;/h1-16,25-27H,(H,33,34,35);/q;+1/p-1.
What are the key properties of sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate?
sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate has a molecular weight of 562.56 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-anilino-5-[2-nitro-4-(phenylsulfamoyl)anilino]benzenesulfonate is sourced from PubChem (CID 5490100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).