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

C12H13BrClNO4S — CID 119241786

IUPAC2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C12H13BrClNO4S/c13-8-1-2-10(9(14)5-8)19-6-11(16)15-3-4-20-7-12(17)18/h1-2,5H,3-4,6-7H2,(H,15,16)(H,17,18)
InChIKeyKUXNPMMATYDJLQ-UHFFFAOYSA-N
MW382.66 g/mol
LogP2.42
Rot. Bonds8

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

2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241786) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241786
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C12H13BrClNO4S/c13-8-1-2-10(9(14)5-8)19-6-11(16)15-3-4-20-7-12(17)18/h1-2,5H,3-4,6-7H2,(H,15,16)(H,17,18)
InChIKeyKUXNPMMATYDJLQ-UHFFFAOYSA-N
XLogP2.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119434089
2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241694
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241942
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
CID 4632414
(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 107833666
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 81064088
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 2283224
2-(4-bromo-2-chlorophenoxy)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119394421
2-(4-bromo-2-chlorophenoxy)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 43067442
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9289898
2-(4-bromo-2-chlorophenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914789

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid (CID 119241786) is 2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is KUXNPMMATYDJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c13-8-1-2-10(9(14)5-8)19-6-11(16)15-3-4-20-7-12(17)18/h1-2,5H,3-4,6-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 382.66 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).