sodium 2,4-dianilino-5-nitrobenzenesulfonate

C18H14N3NaO5S — CID 21233384

IUPACsodium 2,4-dianilino-5-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)[O-])c(Nc2ccccc2)cc1Nc1ccccc1.[Na+]
InChIInChI=1S/C18H15N3O5S.Na/c22-21(23)17-12-18(27(24,25)26)16(20-14-9-5-2-6-10-14)11-15(17)19-13-7-3-1-4-8-13;/h1-12,19-20H,(H,24,25,26);/q;+1/p-1
InChIKeyVYKOQKHMTQXCQD-UHFFFAOYSA-M
MW407.38 g/mol
LogP0.99
Rot. Bonds6

About sodium 2,4-dianilino-5-nitrobenzenesulfonate

sodium 2,4-dianilino-5-nitrobenzenesulfonate (PubChem CID 21233384) has the molecular formula C18H14N3NaO5S and a molecular weight of 407.38 g/mol. Its IUPAC name is sodium 2,4-dianilino-5-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 2,4-dianilino-5-nitrobenzenesulfonate
PubChem CID21233384
Molecular FormulaC18H14N3NaO5S
Molecular Weight407.38 g/mol
Exact Mass407.06
IUPAC Namesodium 2,4-dianilino-5-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)[O-])c(Nc2ccccc2)cc1Nc1ccccc1.[Na+]
InChIInChI=1S/C18H15N3O5S.Na/c22-21(23)17-12-18(27(24,25)26)16(20-14-9-5-2-6-10-14)11-15(17)19-13-7-3-1-4-8-13;/h1-12,19-20H,(H,24,25,26);/q;+1/p-1
InChIKeyVYKOQKHMTQXCQD-UHFFFAOYSA-M
XLogP0.99
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
CID 173210014
sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate
CID 90475209
4,5-dichloro-2-nitro-N-phenylaniline
CID 12930158
5-chloro-2,4-dinitro-N-phenylaniline
CID 22749530
sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
5-chloro-4-methyl-2-nitro-N-phenylaniline
CID 67032404
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
4-anilino-3-nitrobenzoic acid
CID 3824366
2-anilino-5-diazoniobenzenesulfonate
CID 177466574
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-dianilino-5-nitrobenzenesulfonate?
The IUPAC name of sodium 2,4-dianilino-5-nitrobenzenesulfonate (CID 21233384) is sodium 2,4-dianilino-5-nitrobenzenesulfonate.
What is the SMILES notation for sodium 2,4-dianilino-5-nitrobenzenesulfonate?
The canonical SMILES for sodium 2,4-dianilino-5-nitrobenzenesulfonate is O=[N+]([O-])c1cc(S(=O)(=O)[O-])c(Nc2ccccc2)cc1Nc1ccccc1.[Na+].
What is the InChIKey of sodium 2,4-dianilino-5-nitrobenzenesulfonate?
The InChIKey is VYKOQKHMTQXCQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N3O5S.Na/c22-21(23)17-12-18(27(24,25)26)16(20-14-9-5-2-6-10-14)11-15(17)19-13-7-3-1-4-8-13;/h1-12,19-20H,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 2,4-dianilino-5-nitrobenzenesulfonate?
sodium 2,4-dianilino-5-nitrobenzenesulfonate has a molecular weight of 407.38 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-dianilino-5-nitrobenzenesulfonate is sourced from PubChem (CID 21233384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).