4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid

C14H14N2O5S — CID 21406545

IUPAC4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1N
InChIInChI=1S/C14H14N2O5S/c1-21-13-7-2-9(8-12(13)15)14(17)16-10-3-5-11(6-4-10)22(18,19)20/h2-8H,15H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyWMODPYXJOYMWEX-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.78
Rot. Bonds4

About 4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid

4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid (PubChem CID 21406545) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
PubChem CID21406545
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1N
InChIInChI=1S/C14H14N2O5S/c1-21-13-7-2-9(8-12(13)15)14(17)16-10-3-5-11(6-4-10)22(18,19)20/h2-8H,15H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyWMODPYXJOYMWEX-UHFFFAOYSA-N
XLogP1.78
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-methoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 39423304
3-amino-N-(4-chloro-3-methoxyphenyl)-4-methoxybenzamide
CID 107620662
N-(3-amino-4-methoxyphenyl)-4-(butan-2-ylsulfamoyl)benzamide
CID 119420171
3-amino-4-methoxy-N-pyrimidin-5-ylbenzamide
CID 107587350
N-(3-amino-4-methoxyphenyl)-4-hydroxybenzamide
CID 43599919
3-amino-4-methoxy-N-(3-methoxyphenyl)benzamide
CID 16785828
3-amino-N-(4-chloro-3-fluorophenyl)-4-methoxybenzamide
CID 61466446
3-amino-N-(4-bromo-3-chlorophenyl)-4-methoxybenzamide
CID 107618351
N-(3-amino-4-methoxyphenyl)-4-tert-butylbenzamide
CID 18524942
3-amino-N-(4-hydroxy-2-methylphenyl)-4-methoxybenzamide
CID 110468878
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
N-(3-amino-4-methylphenyl)-3,4-dimethoxybenzamide
CID 22732292

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid (CID 21406545) is 4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid is COc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1N.
What is the InChIKey of 4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid?
The InChIKey is WMODPYXJOYMWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-21-13-7-2-9(8-12(13)15)14(17)16-10-3-5-11(6-4-10)22(18,19)20/h2-8H,15H2,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid?
4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid has a molecular weight of 322.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 21406545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).