2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid

C13H18BrNO4S — CID 62817848

IUPAC2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H18BrNO4S/c1-5-15(13(3,4)12(16)17)20(18,19)11-8-10(14)7-6-9(11)2/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyGGCUGXXQDNASQA-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.63
Rot. Bonds5

About 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid

2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62817848) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
PubChem CID62817848
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H18BrNO4S/c1-5-15(13(3,4)12(16)17)20(18,19)11-8-10(14)7-6-9(11)2/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyGGCUGXXQDNASQA-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 116527347
2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817485
5-bromo-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzenesulfonamide
CID 79386697
2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 62818367
2-[(5-bromo-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62818897
ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate
CID 61012540
5-bromo-N-(2-hydroxypropyl)-N,2-dimethylbenzenesulfonamide
CID 62334094
2-[(5-bromo-2-methylphenyl)sulfonyl-cyclopropylamino]acetic acid
CID 54945012
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62820062
5-bromo-2-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 63420895
2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62818725
2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62817138

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid (CID 62817848) is 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid is CCN(C(C)(C)C(=O)O)S(=O)(=O)c1cc(Br)ccc1C.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is GGCUGXXQDNASQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-5-15(13(3,4)12(16)17)20(18,19)11-8-10(14)7-6-9(11)2/h6-8H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).