4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid

C14H11BrFNO5S — CID 17488827

IUPAC4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid
SMILESCOc1c(Br)cc(F)cc1NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H11BrFNO5S/c1-22-13-11(15)6-9(16)7-12(13)17-23(20,21)10-4-2-8(3-5-10)14(18)19/h2-7,17H,1H3,(H,18,19)
InChIKeyPSSBUKQCHVKYNR-UHFFFAOYSA-N
MW404.21 g/mol
LogP3.10
Rot. Bonds5

About 4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid

4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid (PubChem CID 17488827) has the molecular formula C14H11BrFNO5S and a molecular weight of 404.21 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid
PubChem CID17488827
Molecular FormulaC14H11BrFNO5S
Molecular Weight404.21 g/mol
Exact Mass402.95
IUPAC Name4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid
SMILESCOc1c(Br)cc(F)cc1NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H11BrFNO5S/c1-22-13-11(15)6-9(16)7-12(13)17-23(20,21)10-4-2-8(3-5-10)14(18)19/h2-7,17H,1H3,(H,18,19)
InChIKeyPSSBUKQCHVKYNR-UHFFFAOYSA-N
XLogP3.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzoic acid
CID 79041528
4-acetyl-N-(2-bromo-5-fluorophenyl)benzenesulfonamide
CID 103752842
5-bromo-3-[(4-fluorophenyl)sulfonylamino]-2-methoxybenzamide
CID 141302035
3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2341479
4-[(4-bromo-3-fluorophenyl)sulfamoyl]benzoic acid
CID 65436899
4-[(2-chloro-4-methoxyphenyl)sulfamoyl]benzoic acid
CID 56821059
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855
4-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoic acid
CID 8501109
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid (CID 17488827) is 4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid is COc1c(Br)cc(F)cc1NS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid?
The InChIKey is PSSBUKQCHVKYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO5S/c1-22-13-11(15)6-9(16)7-12(13)17-23(20,21)10-4-2-8(3-5-10)14(18)19/h2-7,17H,1H3,(H,18,19).
What are the key properties of 4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid?
4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid has a molecular weight of 404.21 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluoro-2-methoxyphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 17488827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).