2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C13H16BrNO3S — CID 81223180

IUPAC2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)CSC(C)(C)C(=O)O)c(Br)c1
InChIInChI=1S/C13H16BrNO3S/c1-8-4-5-10(9(14)6-8)15-11(16)7-19-13(2,3)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQLXZHZLXMYIRFM-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.29
Rot. Bonds5

About 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 81223180) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID81223180
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)CSC(C)(C)C(=O)O)c(Br)c1
InChIInChI=1S/C13H16BrNO3S/c1-8-4-5-10(9(14)6-8)15-11(16)7-19-13(2,3)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQLXZHZLXMYIRFM-UHFFFAOYSA-N
XLogP3.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic 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-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide
CID 78760934
(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773387
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromo-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914907
2-(4-bromo-2-methylanilino)-N-(2-bromo-4-methylphenyl)acetamide
CID 9106742
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
2-[(2-bromo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62822125
N-(2-bromo-4-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 78964436
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950953
2-(2-amino-5-bromophenyl)sulfanyl-N-(2-bromo-4-methylphenyl)acetamide
CID 79519578
3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700627
N-(2-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetamide
CID 9098661

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 81223180) is 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is Cc1ccc(NC(=O)CSC(C)(C)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is QLXZHZLXMYIRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-8-4-5-10(9(14)6-8)15-11(16)7-19-13(2,3)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 346.25 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81223180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).