2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid

C11H11BrFNO3S — CID 119242061

IUPAC2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H11BrFNO3S/c12-8-3-7(4-9(13)5-8)11(17)14-1-2-18-6-10(15)16/h3-5H,1-2,6H2,(H,14,17)(H,15,16)
InChIKeyDRIANPWLPGFXNJ-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.14
Rot. Bonds6

About 2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid

2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119242061) has the molecular formula C11H11BrFNO3S and a molecular weight of 336.18 g/mol. Its IUPAC name is 2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
PubChem CID119242061
Molecular FormulaC11H11BrFNO3S
Molecular Weight336.18 g/mol
Exact Mass334.96
IUPAC Name2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H11BrFNO3S/c12-8-3-7(4-9(13)5-8)11(17)14-1-2-18-6-10(15)16/h3-5H,1-2,6H2,(H,14,17)(H,15,16)
InChIKeyDRIANPWLPGFXNJ-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.14
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-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 115731506
3-bromo-5-fluoro-N-(3-hydroxypentyl)benzamide
CID 113259409
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide
CID 43596337
2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526481
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
3-bromo-5-fluoro-N-pent-4-ynylbenzamide
CID 103708770
2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120687639
2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241468
3-bromo-N-[2-(4-chlorophenyl)ethyl]-5-fluorobenzamide
CID 55704215
3-bromo-5-fluoro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443290
2-[(3-bromo-5-fluorobenzoyl)amino]oxyacetic acid
CID 63929905

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid (CID 119242061) is 2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of 2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is DRIANPWLPGFXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3S/c12-8-3-7(4-9(13)5-8)11(17)14-1-2-18-6-10(15)16/h3-5H,1-2,6H2,(H,14,17)(H,15,16).
What are the key properties of 2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 336.18 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).