2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid

C12H11N3O8S2 — CID 88722805

IUPAC2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
SMILESNc1cc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])ccc1S(=O)(=O)O
InChIInChI=1S/C12H11N3O8S2/c13-9-5-7(1-4-12(9)25(21,22)23)14-10-3-2-8(24(18,19)20)6-11(10)15(16)17/h1-6,14H,13H2,(H,18,19,20)(H,21,22,23)
InChIKeyIBKMASJWQUDJKZ-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.41
Rot. Bonds5

About 2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid

2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid (PubChem CID 88722805) has the molecular formula C12H11N3O8S2 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
PubChem CID88722805
Molecular FormulaC12H11N3O8S2
Molecular Weight389.37 g/mol
Exact Mass389.00
IUPAC Name2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
SMILESNc1cc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])ccc1S(=O)(=O)O
InChIInChI=1S/C12H11N3O8S2/c13-9-5-7(1-4-12(9)25(21,22)23)14-10-3-2-8(24(18,19)20)6-11(10)15(16)17/h1-6,14H,13H2,(H,18,19,20)(H,21,22,23)
InChIKeyIBKMASJWQUDJKZ-UHFFFAOYSA-N
XLogP1.41
TPSA189.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid
CID 23314267
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
sodium 5-(2-nitro-4-sulfamoylanilino)-2-[4-(2-nitro-4-sulfamoylanilino)anilino]benzenesulfonate
CID 5489760
4-formamido-3-nitrobenzenesulfonic acid
CID 168651241
SODIUM 4-(4-(2,4-DINITRO-PHENYLAMINO)-2-NITRO-PHENYLAZO)-BENZENESULFONATE
CID 126959950
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
2-amino-5-(4-nitroanilino)benzenesulfonic acid
CID 5483440
3,4-dinitrobenzenesulfonic acid
CID 21271067
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
6-amino-8-nitronaphthalene-2-sulfonic acid
CID 118985201

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid?
The IUPAC name of 2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid (CID 88722805) is 2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid?
The canonical SMILES for 2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid is Nc1cc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])ccc1S(=O)(=O)O.
What is the InChIKey of 2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid?
The InChIKey is IBKMASJWQUDJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O8S2/c13-9-5-7(1-4-12(9)25(21,22)23)14-10-3-2-8(24(18,19)20)6-11(10)15(16)17/h1-6,14H,13H2,(H,18,19,20)(H,21,22,23).
What are the key properties of 2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid?
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid has a molecular weight of 389.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid is sourced from PubChem (CID 88722805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).