2-amino-5-(4-nitroanilino)benzenesulfonic acid

C12H11N3O5S — CID 5483440

IUPAC2-amino-5-(4-nitroanilino)benzenesulfonic acid
SMILESNc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)O
InChIInChI=1S/C12H11N3O5S/c13-11-6-3-9(7-12(11)21(18,19)20)14-8-1-4-10(5-2-8)15(16)17/h1-7,14H,13H2,(H,18,19,20)
InChIKeyCMMPSUASJUXJCV-UHFFFAOYSA-N
MW309.30 g/mol
LogP2.17
Rot. Bonds4

About 2-amino-5-(4-nitroanilino)benzenesulfonic acid

2-amino-5-(4-nitroanilino)benzenesulfonic acid (PubChem CID 5483440) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-amino-5-(4-nitroanilino)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-(4-nitroanilino)benzenesulfonic acid
PubChem CID5483440
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name2-amino-5-(4-nitroanilino)benzenesulfonic acid
SMILESNc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)O
InChIInChI=1S/C12H11N3O5S/c13-11-6-3-9(7-12(11)21(18,19)20)14-8-1-4-10(5-2-8)15(16)17/h1-7,14H,13H2,(H,18,19,20)
InChIKeyCMMPSUASJUXJCV-UHFFFAOYSA-N
XLogP2.17
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

4-(4-nitroanilino)benzene-1,2-diol
CID 154216315
2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
CID 23336095
4-(4-nitroanilino)benzamide
CID 11265357
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
CID 88722805
2-amino-5-(triazin-4-ylamino)benzenesulfonic acid
CID 88784839
4-nitrobenzenesulfonic acid
CID 160847002
2-N-(4-nitrophenyl)benzene-1,2-diamine
CID 13095074
2,4-dinitroaniline;sulfuric acid
CID 174852217
4-amino-2,3-dinitrobenzenesulfonic acid
CID 54502813
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid
CID 59059894
4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid
CID 23465233

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-nitroanilino)benzenesulfonic acid?
The IUPAC name of 2-amino-5-(4-nitroanilino)benzenesulfonic acid (CID 5483440) is 2-amino-5-(4-nitroanilino)benzenesulfonic acid.
What is the SMILES notation for 2-amino-5-(4-nitroanilino)benzenesulfonic acid?
The canonical SMILES for 2-amino-5-(4-nitroanilino)benzenesulfonic acid is Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-(4-nitroanilino)benzenesulfonic acid?
The InChIKey is CMMPSUASJUXJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c13-11-6-3-9(7-12(11)21(18,19)20)14-8-1-4-10(5-2-8)15(16)17/h1-7,14H,13H2,(H,18,19,20).
What are the key properties of 2-amino-5-(4-nitroanilino)benzenesulfonic acid?
2-amino-5-(4-nitroanilino)benzenesulfonic acid has a molecular weight of 309.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-nitroanilino)benzenesulfonic acid is sourced from PubChem (CID 5483440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).