2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid

C18H14N4O7S — CID 3344848

IUPAC2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O7S/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)
InChIKeyOMOSYYVYEGXVHK-UHFFFAOYSA-N
MW430.40 g/mol
LogP4.24
Rot. Bonds7

About 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid

2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid (PubChem CID 3344848) has the molecular formula C18H14N4O7S and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid.

Molecular Properties

Compound Name2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid
PubChem CID3344848
Molecular FormulaC18H14N4O7S
Molecular Weight430.40 g/mol
Exact Mass430.06
IUPAC Name2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O7S/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)
InChIKeyOMOSYYVYEGXVHK-UHFFFAOYSA-N
XLogP4.24
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Disperse Yellow 42
CID 21201
C.I. Acid Orange 3
CID 5284435
2-(4-Aminoanilino)-5-nitrobenzenesulphonic acid
CID 3265240
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
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
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
1,3,7,9-Tetranitro-10H-phenothiazine 5,5-dioxide
CID 3110883
4-(N-(2,4,6-Trinitrophenyl)amino)phenyl sulfone
CID 4532741

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid?
The IUPAC name of 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid (CID 3344848) is 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid.
What is the SMILES notation for 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid?
The canonical SMILES for 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid is O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid?
The InChIKey is OMOSYYVYEGXVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O7S/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).
What are the key properties of 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid?
2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid has a molecular weight of 430.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-(2,4-dinitroanilino)benzenesulfonic acid is sourced from PubChem (CID 3344848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).