2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid

C13H15F2NO5S — CID 119241438

IUPAC2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)NCCSCC(=O)O)cc1OC(F)F
InChIInChI=1S/C13H15F2NO5S/c1-20-9-3-2-8(6-10(9)21-13(14)15)12(19)16-4-5-22-7-11(17)18/h2-3,6,13H,4-5,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyFEAYXCCVNNWRCA-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.84
Rot. Bonds9

About 2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241438) has the molecular formula C13H15F2NO5S and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241438
Molecular FormulaC13H15F2NO5S
Molecular Weight335.33 g/mol
Exact Mass335.06
IUPAC Name2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid
SMILESCOc1ccc(C(=O)NCCSCC(=O)O)cc1OC(F)F
InChIInChI=1S/C13H15F2NO5S/c1-20-9-3-2-8(6-10(9)21-13(14)15)12(19)16-4-5-22-7-11(17)18/h2-3,6,13H,4-5,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyFEAYXCCVNNWRCA-UHFFFAOYSA-N
XLogP1.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid
CID 119234202
N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 8749675
N-(2-aminoethyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 119383172
2-[2-[[4-(difluoromethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242649
4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241468
3-(difluoromethoxy)-4-methoxy-N-(3-phenoxypropyl)benzamide
CID 55739120
4-(difluoromethoxy)-3-methoxy-N-propylbenzamide
CID 78768368
3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide
CID 55741143
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
3-(difluoromethoxy)-4-methoxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 55803051
N-[2-(4-chlorophenoxy)ethyl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 46489928

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid (CID 119241438) is 2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid is COc1ccc(C(=O)NCCSCC(=O)O)cc1OC(F)F.
What is the InChIKey of 2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is FEAYXCCVNNWRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5S/c1-20-9-3-2-8(6-10(9)21-13(14)15)12(19)16-4-5-22-7-11(17)18/h2-3,6,13H,4-5,7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 335.33 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).