3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid

C10H12BrNO4S — CID 60990026

IUPAC3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C10H12BrNO4S/c1-12(7-6-10(13)14)17(15,16)9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyVPOVBOZVRPKKRB-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.54
Rot. Bonds5

About 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid

3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid (PubChem CID 60990026) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
PubChem CID60990026
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C10H12BrNO4S/c1-12(7-6-10(13)14)17(15,16)9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyVPOVBOZVRPKKRB-UHFFFAOYSA-N
XLogP1.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-2-bromo-N-methylbenzenesulfonamide
CID 62688610
2-[(2-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 47256511
5-[(2-chlorophenyl)sulfonyl-methylamino]pentanoic acid
CID 69317552
4-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid
CID 115776536
3-[(2-bromophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 103723773
2-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
CID 26544462
3-[(2,4-dibromophenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 103644791
2-bromo-N-methyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 47104193
N-(3-amino-2,2-dimethylpropyl)-2-bromo-N-methylbenzenesulfonamide
CID 79652331
3-(2-bromo-N-methylsulfonylanilino)propanoic acid
CID 50890506
3-[(3-bromo-2-fluorophenyl)sulfonyl-ethylamino]propanoic acid
CID 166293268
4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoic acid
CID 43422935

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid (CID 60990026) is 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid?
The InChIKey is VPOVBOZVRPKKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-12(7-6-10(13)14)17(15,16)9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid?
3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid has a molecular weight of 322.18 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 60990026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).