2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid

C10H9BrN2O4S — CID 54947598

IUPAC2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C10H9BrN2O4S/c1-6(10(14)15)18(16,17)13-9-3-2-7(5-12)4-8(9)11/h2-4,6,13H,1H3,(H,14,15)
InChIKeyABZHIVOXCAFYKG-UHFFFAOYSA-N
MW333.16 g/mol
LogP1.54
Rot. Bonds4

About 2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid

2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid (PubChem CID 54947598) has the molecular formula C10H9BrN2O4S and a molecular weight of 333.16 g/mol. Its IUPAC name is 2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
PubChem CID54947598
Molecular FormulaC10H9BrN2O4S
Molecular Weight333.16 g/mol
Exact Mass331.95
IUPAC Name2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C10H9BrN2O4S/c1-6(10(14)15)18(16,17)13-9-3-2-7(5-12)4-8(9)11/h2-4,6,13H,1H3,(H,14,15)
InChIKeyABZHIVOXCAFYKG-UHFFFAOYSA-N
XLogP1.54
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

N-(2-bromo-4-cyanophenyl)propane-2-sulfonamide
CID 64593313
2-[(4-cyano-2-methoxyphenyl)sulfamoyl]propanoic acid
CID 104847953
N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide
CID 114001914
2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923
2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107792135
2-(2-bromo-4-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
CID 107789738
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide
CID 63666621
2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid
CID 113445366
N-(2-bromo-4-cyanophenyl)-1-phenylmethanesulfonamide
CID 103580549
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
CID 106345596

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid (CID 54947598) is 2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Nc1ccc(C#N)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid?
The InChIKey is ABZHIVOXCAFYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O4S/c1-6(10(14)15)18(16,17)13-9-3-2-7(5-12)4-8(9)11/h2-4,6,13H,1H3,(H,14,15).
What are the key properties of 2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid?
2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid has a molecular weight of 333.16 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 54947598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).