4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid

C11H13BrFNO4S — CID 61299271

IUPAC4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO4S/c12-9-3-4-10(13)8(6-9)7-14-19(17,18)5-1-2-11(15)16/h3-4,6,14H,1-2,5,7H2,(H,15,16)
InChIKeyNZFPBNFNGJOTLK-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.87
Rot. Bonds7

About 4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid

4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid (PubChem CID 61299271) has the molecular formula C11H13BrFNO4S and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid
PubChem CID61299271
Molecular FormulaC11H13BrFNO4S
Molecular Weight354.20 g/mol
Exact Mass352.97
IUPAC Name4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO4S/c12-9-3-4-10(13)8(6-9)7-14-19(17,18)5-1-2-11(15)16/h3-4,6,14H,1-2,5,7H2,(H,15,16)
InChIKeyNZFPBNFNGJOTLK-UHFFFAOYSA-N
XLogP1.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]butane-1-sulfonamide
CID 47363963
N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide
CID 116816016
4-[(5-bromo-2-fluorophenyl)sulfamoyl]butanoic acid
CID 43555610
4-[2-(2-fluorophenyl)ethylsulfamoyl]butanoic acid
CID 28513594
4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid
CID 166239309
1-(5-bromo-2-fluorophenyl)-N-(methylsulfamoyl)methanamine
CID 114808753
4-[(2,4-dibromophenyl)sulfamoyl]butanoic acid
CID 43705525
3-[(5-bromo-2-fluorophenyl)sulfamoyl]propanoic acid
CID 43555611
5-[(5-bromo-2-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 61298881
N-[(2,5-difluorophenyl)methyl]butane-1-sulfonamide
CID 110780977
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid (CID 61299271) is 4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid is O=C(O)CCCS(=O)(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid?
The InChIKey is NZFPBNFNGJOTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4S/c12-9-3-4-10(13)8(6-9)7-14-19(17,18)5-1-2-11(15)16/h3-4,6,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid?
4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid has a molecular weight of 354.20 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid is sourced from PubChem (CID 61299271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).