3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid

C10H9BrN2O4S — CID 114002445

IUPAC3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
SMILESN#Cc1ccc(Br)cc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H9BrN2O4S/c11-8-2-1-7(6-12)9(5-8)13-18(16,17)4-3-10(14)15/h1-2,5,13H,3-4H2,(H,14,15)
InChIKeyCGKOIHOKMFMYKE-UHFFFAOYSA-N
MW333.16 g/mol
LogP1.54
Rot. Bonds5

About 3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid

3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid (PubChem CID 114002445) has the molecular formula C10H9BrN2O4S and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
PubChem CID114002445
Molecular FormulaC10H9BrN2O4S
Molecular Weight333.16 g/mol
Exact Mass331.95
IUPAC Name3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
SMILESN#Cc1ccc(Br)cc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C10H9BrN2O4S/c11-8-2-1-7(6-12)9(5-8)13-18(16,17)4-3-10(14)15/h1-2,5,13H,3-4H2,(H,14,15)
InChIKeyCGKOIHOKMFMYKE-UHFFFAOYSA-N
XLogP1.54
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-2-fluorophenyl)sulfamoyl]propanoic acid
CID 43555611
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid
CID 114001558
3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid
CID 81292251
3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43715325
3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107799746
4-[(5-bromo-2-fluorophenyl)sulfamoyl]butanoic acid
CID 43555610
N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 107800429
4-[(2,4-dibromophenyl)sulfamoyl]butanoic acid
CID 43705525
4-bromo-1-cyano-2-(dimethylsulfamoylamino)benzene
CID 107798443
4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid
CID 114901041
4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
CID 122067629

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid (CID 114002445) is 3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid is N#Cc1ccc(Br)cc1NS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid?
The InChIKey is CGKOIHOKMFMYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O4S/c11-8-2-1-7(6-12)9(5-8)13-18(16,17)4-3-10(14)15/h1-2,5,13H,3-4H2,(H,14,15).
What are the key properties of 3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid?
3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid has a molecular weight of 333.16 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 114002445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).