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

C10H12BrNO4S — CID 82760976

IUPAC3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid
SMILESCc1ccc(Br)c(NS(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C10H12BrNO4S/c1-7-2-3-8(11)9(6-7)12-17(15,16)5-4-10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyPUXMVLUYKOBLSG-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.97
Rot. Bonds5

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

3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid (PubChem CID 82760976) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid
PubChem CID82760976
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid
SMILESCc1ccc(Br)c(NS(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C10H12BrNO4S/c1-7-2-3-8(11)9(6-7)12-17(15,16)5-4-10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
InChIKeyPUXMVLUYKOBLSG-UHFFFAOYSA-N
XLogP1.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]propanoate
CID 60675493
3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid
CID 81292251
4-[(2-methoxy-5-methylphenyl)sulfamoyl]butanoic acid
CID 28513919
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076580
4-[(2,4-dibromophenyl)sulfamoyl]butanoic acid
CID 43705525
3-[(5-bromo-2-fluorophenyl)sulfamoyl]propanoic acid
CID 43555611
3-[(2,4,6-tribromophenyl)sulfamoyl]propanoic acid
CID 28991675
3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
CID 82758877
3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82766400
methyl 3-[(2-bromophenyl)sulfamoyl]propanoate
CID 60675405
2,5-dibromo-N-(2-bromo-5-methylphenyl)-4-methylbenzenesulfonamide
CID 82746274
4-bromo-3-(ethylsulfonylamino)benzoic acid
CID 104935785

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid (CID 82760976) is 3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid is Cc1ccc(Br)c(NS(=O)(=O)CCC(=O)O)c1.
What is the InChIKey of 3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid?
The InChIKey is PUXMVLUYKOBLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-7-2-3-8(11)9(6-7)12-17(15,16)5-4-10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14).
What are the key properties of 3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid?
3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid has a molecular weight of 322.18 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 82760976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).