5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid

C13H8Br2FNO4S — CID 139946863

IUPAC5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid
SMILESO=C(Nc1ccc(F)c(S(=O)(=O)O)c1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H8Br2FNO4S/c14-8-3-7(4-9(15)5-8)13(18)17-10-1-2-11(16)12(6-10)22(19,20)21/h1-6H,(H,17,18)(H,19,20,21)
InChIKeyVXVYMICNUNOHIO-UHFFFAOYSA-N
MW453.08 g/mol
LogP3.85
Rot. Bonds3

About 5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid

5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid (PubChem CID 139946863) has the molecular formula C13H8Br2FNO4S and a molecular weight of 453.08 g/mol. Its IUPAC name is 5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid.

Molecular Properties

Compound Name5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid
PubChem CID139946863
Molecular FormulaC13H8Br2FNO4S
Molecular Weight453.08 g/mol
Exact Mass450.85
IUPAC Name5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid
SMILESO=C(Nc1ccc(F)c(S(=O)(=O)O)c1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H8Br2FNO4S/c14-8-3-7(4-9(15)5-8)13(18)17-10-1-2-11(16)12(6-10)22(19,20)21/h1-6H,(H,17,18)(H,19,20,21)
InChIKeyVXVYMICNUNOHIO-UHFFFAOYSA-N
XLogP3.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.08
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid
CID 139946902
3,5-dibromo-N-(4-chloro-3-fluorophenyl)benzamide
CID 107980248
2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid
CID 139946874
3,5-dibromo-N-(3,5-difluorophenyl)benzamide
CID 107980035
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
N-(4-amino-3-methylphenyl)-3,5-dibromobenzamide
CID 107971017
3,5-dibromo-N-(4-bromo-2,6-difluorophenyl)benzamide
CID 107972354
N-(4-bromophenyl)-3-(dimethylsulfamoyl)-4-fluorobenzamide
CID 55792846
4-[(3-bromobenzoyl)amino]-2-fluorobenzenesulfonyl chloride
CID 43100856
3,5-dibromo-N-(3-chloro-4-hydroxyphenyl)benzamide
CID 107972808
N-(3-bromo-4-fluorophenyl)-3,5-dimethylbenzamide
CID 104779493
3-bromo-N-(3-bromo-4-methylphenyl)-5-fluorobenzamide
CID 63529818

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid?
The IUPAC name of 5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid (CID 139946863) is 5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid.
What is the SMILES notation for 5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid?
The canonical SMILES for 5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid is O=C(Nc1ccc(F)c(S(=O)(=O)O)c1)c1cc(Br)cc(Br)c1.
What is the InChIKey of 5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid?
The InChIKey is VXVYMICNUNOHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FNO4S/c14-8-3-7(4-9(15)5-8)13(18)17-10-1-2-11(16)12(6-10)22(19,20)21/h1-6H,(H,17,18)(H,19,20,21).
What are the key properties of 5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid?
5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid has a molecular weight of 453.08 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid is sourced from PubChem (CID 139946863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).