4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride

C15H14NO5S- — CID 158960511

IUPAC4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
SMILESCC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)c1.[2H-]
InChIInChI=1S/C15H13NO5S.H/c1-10(17)11-3-2-4-12(9-11)15(18)16-13-5-7-14(8-6-13)22(19,20)21;/h2-9H,1H3,(H,16,18)(H,19,20,21);/q;-1/i;1+1
InChIKeyJMOGXHYWYLYMFX-IEOVAKBOSA-N
MW321.35 g/mol
LogP2.50
Rot. Bonds4

About 4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride

4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride (PubChem CID 158960511) has the molecular formula C15H14NO5S- and a molecular weight of 321.35 g/mol. Its IUPAC name is 4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride.

Molecular Properties

Compound Name4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
PubChem CID158960511
Molecular FormulaC15H14NO5S-
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
SMILESCC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)c1.[2H-]
InChIInChI=1S/C15H13NO5S.H/c1-10(17)11-3-2-4-12(9-11)15(18)16-13-5-7-14(8-6-13)22(19,20)21;/h2-9H,1H3,(H,16,18)(H,19,20,21);/q;-1/i;1+1
InChIKeyJMOGXHYWYLYMFX-IEOVAKBOSA-N
XLogP2.50
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-N-[4-(trifluoromethylsulfonylamino)phenyl]benzamide
CID 154860777
4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1355824
4-(pyridine-4-carbonylamino)benzenesulfonic acid
CID 25248911
N-(4-acetylphenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 7542008
3-acetylbenzenesulfonic acid;hydrochloride
CID 174615071
4-acetamidobenzenesulfonic acid chloride
CID 53446633
1-N-(4-acetylphenyl)-3-N-(2,3-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057272
N-(4-acetylphenyl)-3-(butan-2-ylsulfamoyl)benzamide
CID 109062983
sodium;3-acetylbenzenesulfonic acid;hydride
CID 173448787
N-[4-(4-acetylanilino)phenyl]-3-chlorobenzamide
CID 112988228
N-[4-(3-acetylanilino)phenyl]-3,4-dimethylbenzamide
CID 112988131
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride?
The IUPAC name of 4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride (CID 158960511) is 4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride.
What is the SMILES notation for 4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride?
The canonical SMILES for 4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride is CC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)c1.[2H-].
What is the InChIKey of 4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride?
The InChIKey is JMOGXHYWYLYMFX-IEOVAKBOSA-N. The full InChI is InChI=1S/C15H13NO5S.H/c1-10(17)11-3-2-4-12(9-11)15(18)16-13-5-7-14(8-6-13)22(19,20)21;/h2-9H,1H3,(H,16,18)(H,19,20,21);/q;-1/i;1+1.
What are the key properties of 4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride?
4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride has a molecular weight of 321.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride is sourced from PubChem (CID 158960511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).