4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid

C13H13N3O6S — CID 23314267

IUPAC4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid
SMILESCOc1cc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])ccc1N
InChIInChI=1S/C13H13N3O6S/c1-22-13-6-8(2-4-10(13)14)15-11-5-3-9(23(19,20)21)7-12(11)16(17)18/h2-7,15H,14H2,1H3,(H,19,20,21)
InChIKeyGJCVHBKMGHKIQM-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.18
Rot. Bonds5

About 4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid

4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid (PubChem CID 23314267) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is 4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid
PubChem CID23314267
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC Name4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid
SMILESCOc1cc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])ccc1N
InChIInChI=1S/C13H13N3O6S/c1-22-13-6-8(2-4-10(13)14)15-11-5-3-9(23(19,20)21)7-12(11)16(17)18/h2-7,15H,14H2,1H3,(H,19,20,21)
InChIKeyGJCVHBKMGHKIQM-UHFFFAOYSA-N
XLogP2.18
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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CID 88722805
6-(4-amino-3-methoxyanilino)naphthalene-2-sulfonic acid
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4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
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4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
CID 82860136
3,4-diethoxy-N-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 7410317
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751307
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid
CID 54467936
4-formamido-3-nitrobenzenesulfonic acid
CID 168651241

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid (CID 23314267) is 4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid is COc1cc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])ccc1N.
What is the InChIKey of 4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid?
The InChIKey is GJCVHBKMGHKIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S/c1-22-13-6-8(2-4-10(13)14)15-11-5-3-9(23(19,20)21)7-12(11)16(17)18/h2-7,15H,14H2,1H3,(H,19,20,21).
What are the key properties of 4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid?
4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid has a molecular weight of 339.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 23314267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).