sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate

C18H13N4NaO7S — CID 5284435

IUPACsodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate
SMILESO=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C18H14N4O7S.Na/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12;/h1-11,19-20H,(H,27,28,29);/q;+1/p-1
InChIKeyKKBFCPLWFWQNFB-UHFFFAOYSA-M
MW452.38 g/mol
LogP0.90
Rot. Bonds7

About sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate

sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate (PubChem CID 5284435) has the molecular formula C18H13N4NaO7S and a molecular weight of 452.38 g/mol. Its IUPAC name is sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate
PubChem CID5284435
Molecular FormulaC18H13N4NaO7S
Molecular Weight452.38 g/mol
Exact Mass452.04
IUPAC Namesodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate
SMILESO=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C18H14N4O7S.Na/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12;/h1-11,19-20H,(H,27,28,29);/q;+1/p-1
InChIKeyKKBFCPLWFWQNFB-UHFFFAOYSA-M
XLogP0.90
TPSA167.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
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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Related Compounds

Disperse Yellow 42
CID 21201
2-(4-Aminoanilino)-5-nitrobenzenesulphonic acid
CID 3265240
Benzenesulfonic acid, 3,3'-[sulfonylbis[(2-nitro-4,1-phenylene)imino]]bis[6-(phenylamino)-, sodium salt (1:2)
CID 6454704
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
5-((2,4-Dinitrophenyl)amino)-2-(phenylamino)benzenesulfonic acid
CID 3344848
5-((4-(Aminosulphonyl)-2-nitrophenyl)amino)-2-((4-((4-(aminosulphonyl)-2-nitrophenyl)amino)phenyl)amino)benzenesulphonic acid
CID 5360390
Potassium 4-(2,2-diphenylhydrazinyl)-3,5-dinitrobenzenesulfonate
CID 16410044
2-Anilino-5-nitrobenzenesulfonamide
CID 44586681
Benzenesulfonic acid, 5-[[2-nitro-4-[(phenylamino)sulfonyl]phenyl]amino]-2-(phenylamino)-, sodium salt (1:1)
CID 5490100
4-[2,4-Dinitro-5-(4-sulfoanilino)anilino]benzenesulfonic acid
CID 155521535
2-(4-Nitrophenylamino)-5-aminobenzenesulfonic acid
CID 76324498
2-Anilino-5-nitrobenzenesulphonic acid
CID 66613

Frequently Asked Questions

What is the IUPAC name of sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate?
The IUPAC name of sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate (CID 5284435) is sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate.
What is the SMILES notation for sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate?
The canonical SMILES for sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate is O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate?
The InChIKey is KKBFCPLWFWQNFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N4O7S.Na/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12;/h1-11,19-20H,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate?
sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate has a molecular weight of 452.38 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-anilino-5-(2,4-dinitroanilino)benzenesulfonate is sourced from PubChem (CID 5284435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).