3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C27H28F2N2O5S — CID 86305439

IUPAC3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)NOC)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C27H28F2N2O5S/c1-34-12-11-31(16-26(32)30-35-2)27(33)20-6-4-5-18(13-20)17-36-21-9-7-19(8-10-21)22-14-23(28)24(29)15-25(22)37-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,30,32)
InChIKeyOFDSWVZCNMKDPS-UHFFFAOYSA-N
MW530.59 g/mol
LogP4.70
Rot. Bonds12

About 3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide

3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 86305439) has the molecular formula C27H28F2N2O5S and a molecular weight of 530.59 g/mol. Its IUPAC name is 3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide
PubChem CID86305439
Molecular FormulaC27H28F2N2O5S
Molecular Weight530.59 g/mol
Exact Mass530.17
IUPAC Name3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)NOC)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
InChIInChI=1S/C27H28F2N2O5S/c1-34-12-11-31(16-26(32)30-35-2)27(33)20-6-4-5-18(13-20)17-36-21-9-7-19(8-10-21)22-14-23(28)24(29)15-25(22)37-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,30,32)
InChIKeyOFDSWVZCNMKDPS-UHFFFAOYSA-N
XLogP4.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-ethylphenoxy)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]benzamide
CID 2174469
(2S)-1-[3-[[4-[4,5-difluoro-2-(2-oxopropylsulfanyl)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555418
(2S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555428
(2S)-1-[3-[[4-[4,5-difluoro-2-(2-hydroxyethylsulfanyl)phenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555450
(2S)-1-[3-[[4-[2-(2-cyanoethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 90384240
(2S)-1-[3-[[4-[2-(cyanomethylsulfanyl)-4,5-difluorophenyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 90384388
N-(2-methanesulfonylamino-2-oxo-ethyl)-N-methyl-3-(2',4',5'-trifluoro-biphenyl-4-yloxymethyl)-benzamide
CID 52933067
3-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]methyl]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide
CID 67150372
2-[2-Cyanoethyl-[3-[[4-(4,5-difluoro-2-methylsulfanyl-phenyl)phenoxy]methyl]benzoyl]amino]acetic Acid
CID 86280920
(2S,3S)-1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 86280921
2-[[3-[[4-(4,5-Difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-methoxyethyl)amino]acetic acid
CID 86281058
2-[[3-[[4-(4,5-Difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid
CID 86281061

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 86305439) is 3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)NOC)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1.
What is the InChIKey of 3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is OFDSWVZCNMKDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O5S/c1-34-12-11-31(16-26(32)30-35-2)27(33)20-6-4-5-18(13-20)17-36-21-9-7-19(8-10-21)22-14-23(28)24(29)15-25(22)37-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,30,32).
What are the key properties of 3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide?
3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 530.59 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 86305439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).