4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid

C14H13N3O6S — CID 23470647

IUPAC4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
SMILESCC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O6S/c1-9(18)15-10-2-4-11(5-3-10)16-13-7-6-12(24(21,22)23)8-14(13)17(19)20/h2-8,16H,1H3,(H,15,18)(H,21,22,23)
InChIKeyFIEVRZNJRSHWIS-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.54
Rot. Bonds5

About 4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid

4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid (PubChem CID 23470647) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is 4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
PubChem CID23470647
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC Name4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
SMILESCC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O6S/c1-9(18)15-10-2-4-11(5-3-10)16-13-7-6-12(24(21,22)23)8-14(13)17(19)20/h2-8,16H,1H3,(H,15,18)(H,21,22,23)
InChIKeyFIEVRZNJRSHWIS-UHFFFAOYSA-N
XLogP2.54
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
CID 88722805
4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid
CID 23314267
N-[4-[4-(2,5-dioxopyrrolidin-1-yl)-2-nitroanilino]phenyl]acetamide
CID 46374503
N-[4-(5-chloro-2-nitroanilino)phenyl]acetamide
CID 71236809
4-acetamidobenzenesulfonic acid chloride
CID 53446633
3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide
CID 24661955
4-formamido-3-nitrobenzenesulfonic acid
CID 168651241
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
3,4-dinitrobenzenesulfonic acid
CID 21271067
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
CID 3753672

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid (CID 23470647) is 4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid is CC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid?
The InChIKey is FIEVRZNJRSHWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-9(18)15-10-2-4-11(5-3-10)16-13-7-6-12(24(21,22)23)8-14(13)17(19)20/h2-8,16H,1H3,(H,15,18)(H,21,22,23).
What are the key properties of 4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid?
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid has a molecular weight of 351.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 23470647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).