N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide

C22H18ClFN2O3S — CID 18905619

IUPACN-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1cccc(SCC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H18ClFN2O3S/c23-19-12-16(9-10-20(19)24)26-22(28)14-30-18-8-4-5-15(11-18)25-21(27)13-29-17-6-2-1-3-7-17/h1-12H,13-14H2,(H,25,27)(H,26,28)
InChIKeyXTOVUECILOCYAD-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.23
Rot. Bonds8

About N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide

N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide (PubChem CID 18905619) has the molecular formula C22H18ClFN2O3S and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
PubChem CID18905619
Molecular FormulaC22H18ClFN2O3S
Molecular Weight444.92 g/mol
Exact Mass444.07
IUPAC NameN-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1cccc(SCC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H18ClFN2O3S/c23-19-12-16(9-10-20(19)24)26-22(28)14-30-18-8-4-5-15(11-18)25-21(27)13-29-17-6-2-1-3-7-17/h1-12H,13-14H2,(H,25,27)(H,26,28)
InChIKeyXTOVUECILOCYAD-UHFFFAOYSA-N
XLogP5.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-phenoxyacetamide
CID 924892
N-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 22778580
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-2-phenoxyacetamide
CID 19318404
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18905643
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18905634
N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906483
ethyl 2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetate
CID 19318458
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 19317196
2-[3-(aminomethyl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide
CID 106485098
N-(3-chloro-4-fluorophenyl)-2-(3-formylphenoxy)acetamide
CID 17202080
N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757682
N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 19299690

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?
The IUPAC name of N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide (CID 18905619) is N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?
The canonical SMILES for N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1cccc(SCC(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?
The InChIKey is XTOVUECILOCYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3S/c23-19-12-16(9-10-20(19)24)26-22(28)14-30-18-8-4-5-15(11-18)25-21(27)13-29-17-6-2-1-3-7-17/h1-12H,13-14H2,(H,25,27)(H,26,28).
What are the key properties of N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?
N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide has a molecular weight of 444.92 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide is sourced from PubChem (CID 18905619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).