4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid

C12H16BrNO4S — CID 54874803

IUPAC4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid
SMILESCN(Cc1ccccc1Br)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H16BrNO4S/c1-14(9-10-5-2-3-6-11(10)13)19(17,18)8-4-7-12(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,15,16)
InChIKeyPAXFRMMYVNLTRR-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.08
Rot. Bonds7

About 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid

4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid (PubChem CID 54874803) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid
PubChem CID54874803
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid
SMILESCN(Cc1ccccc1Br)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H16BrNO4S/c1-14(9-10-5-2-3-6-11(10)13)19(17,18)8-4-7-12(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,15,16)
InChIKeyPAXFRMMYVNLTRR-UHFFFAOYSA-N
XLogP2.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid?
The IUPAC name of 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid (CID 54874803) is 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid is CN(Cc1ccccc1Br)S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid?
The InChIKey is PAXFRMMYVNLTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-14(9-10-5-2-3-6-11(10)13)19(17,18)8-4-7-12(15)16/h2-3,5-6H,4,7-9H2,1H3,(H,15,16).
What are the key properties of 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid?
4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl-methylsulfamoyl]butanoic acid is sourced from PubChem (CID 54874803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).