2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid

C12H14BrNO3S — CID 119242602

IUPAC2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
SMILESCc1cc(Br)ccc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-8-6-9(13)2-3-10(8)12(17)14-4-5-18-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16)
InChIKeyODERFRRZMMKBCP-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.31
Rot. Bonds6

About 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid

2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119242602) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
PubChem CID119242602
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
SMILESCc1cc(Br)ccc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-8-6-9(13)2-3-10(8)12(17)14-4-5-18-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16)
InChIKeyODERFRRZMMKBCP-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic 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

2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526481
4-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 61287065
2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241465
4-bromo-N-(6-bromohexyl)-2-methylbenzamide
CID 107847484
4-bromo-N-(3-bromobutyl)-2-methylbenzamide
CID 114312653
2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241942
2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242061
2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242611
4-bromo-N-(4-chloropentyl)-2-methylbenzamide
CID 106129866
2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242206
4-bromo-N-(5-bromo-4-methylpentyl)-2-methylbenzamide
CID 106157759
2-[(4-bromo-2-methylbenzoyl)amino]oxyacetic acid
CID 63914052

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid (CID 119242602) is 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid is Cc1cc(Br)ccc1C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is ODERFRRZMMKBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-8-6-9(13)2-3-10(8)12(17)14-4-5-18-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 332.22 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).