5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid

C15H14N2O5S — CID 118861935

IUPAC5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
SMILESCC(=O)c1ccc(C(=O)Nc2ccc(N)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H14N2O5S/c1-9(18)10-2-4-11(5-3-10)15(19)17-12-6-7-13(16)14(8-12)23(20,21)22/h2-8H,16H2,1H3,(H,17,19)(H,20,21,22)
InChIKeyMDHONMVSXXIFRZ-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.97
Rot. Bonds4

About 5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid

5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid (PubChem CID 118861935) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
PubChem CID118861935
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
SMILESCC(=O)c1ccc(C(=O)Nc2ccc(N)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H14N2O5S/c1-9(18)10-2-4-11(5-3-10)15(19)17-12-6-7-13(16)14(8-12)23(20,21)22/h2-8H,16H2,1H3,(H,17,19)(H,20,21,22)
InChIKeyMDHONMVSXXIFRZ-UHFFFAOYSA-N
XLogP1.97
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.97
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

2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid
CID 87174418
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
2-amino-5-(hydroxyamino)benzenesulfonic acid
CID 89039336
2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide
CID 164984356
6-[(4-amino-3-methylbenzoyl)amino]-1-hydroxynaphthalene-2-sulfonic acid
CID 23348118
1-N-(4-acetylphenyl)-4-N-(3,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049646
5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide
CID 157215025
N-(4-amino-3-propan-2-ylsulfonylphenyl)acetamide
CID 155291867
4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
CID 158960511
1-N-(4-acetylphenyl)-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049917
N-(4-acetylphenyl)-4-(trifluoromethylsulfonyl)benzamide
CID 46568918
N-(4-acetylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148685

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid?
The IUPAC name of 5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid (CID 118861935) is 5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid.
What is the SMILES notation for 5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid?
The canonical SMILES for 5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid is CC(=O)c1ccc(C(=O)Nc2ccc(N)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid?
The InChIKey is MDHONMVSXXIFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-9(18)10-2-4-11(5-3-10)15(19)17-12-6-7-13(16)14(8-12)23(20,21)22/h2-8H,16H2,1H3,(H,17,19)(H,20,21,22).
What are the key properties of 5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid?
5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid has a molecular weight of 334.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid is sourced from PubChem (CID 118861935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).