2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C28H23FN2O3S — CID 18904068

IUPAC2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)cc1
InChIInChI=1S/C28H23FN2O3S/c1-34-22-16-14-20(15-17-22)30-28(33)26(19-8-3-2-4-9-19)35-23-11-7-10-21(18-23)31-27(32)24-12-5-6-13-25(24)29/h2-18,26H,1H3,(H,30,33)(H,31,32)
InChIKeyWTXOCJVNJYHLJY-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.56
Rot. Bonds8

About 2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18904068) has the molecular formula C28H23FN2O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID18904068
Molecular FormulaC28H23FN2O3S
Molecular Weight486.57 g/mol
Exact Mass486.14
IUPAC Name2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)cc1
InChIInChI=1S/C28H23FN2O3S/c1-34-22-16-14-20(15-17-22)30-28(33)26(19-8-3-2-4-9-19)35-23-11-7-10-21(18-23)31-27(32)24-12-5-6-13-25(24)29/h2-18,26H,1H3,(H,30,33)(H,31,32)
InChIKeyWTXOCJVNJYHLJY-UHFFFAOYSA-N
XLogP6.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904090
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23101598
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904059
3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23100077
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904055
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907524
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901476
2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21169184
2-fluoro-N-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18913046

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18904068) is 2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)cc1.
What is the InChIKey of 2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is WTXOCJVNJYHLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3S/c1-34-22-16-14-20(15-17-22)30-28(33)26(19-8-3-2-4-9-19)35-23-11-7-10-21(18-23)31-27(32)24-12-5-6-13-25(24)29/h2-18,26H,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 486.57 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18904068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).