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

C12H14FNO3S — CID 120526481

IUPAC2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
SMILESCc1cc(F)ccc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C12H14FNO3S/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)
InChIKeyWJWUTAYYNDDGNL-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.68
Rot. Bonds6

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

2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid (PubChem CID 120526481) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
PubChem CID120526481
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
SMILESCc1cc(F)ccc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C12H14FNO3S/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)
InChIKeyWJWUTAYYNDDGNL-UHFFFAOYSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
4-fluoro-2-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920099
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylbenzamide
CID 115745663
4-fluoro-N-(4-hydroxybutyl)-2-methylbenzamide
CID 106841516
2-[2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242733
2-[2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242438
N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide
CID 112702489
2-[2-[(5-fluoropyridine-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526510
N-[3-(dimethylamino)-3-oxopropyl]-4-fluoro-2-methylbenzamide
CID 112702497
N-(2-ethylbutyl)-4-fluoro-2-methylbenzamide
CID 115745580
2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242061
4-fluoro-2-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 115745181

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid (CID 120526481) is 2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid is Cc1cc(F)ccc1C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is WJWUTAYYNDDGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/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-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 271.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).