4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide

C22H19FN2O2S — CID 19630436

IUPAC4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
SMILESCc1ccccc1NC(=O)CSc1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN2O2S/c1-15-4-2-3-5-20(15)25-21(26)14-28-19-12-10-18(11-13-19)24-22(27)16-6-8-17(23)9-7-16/h2-13H,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyYFUSOLSJVJURTJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.12
Rot. Bonds6

About 4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide

4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 19630436) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
PubChem CID19630436
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
SMILESCc1ccccc1NC(=O)CSc1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN2O2S/c1-15-4-2-3-5-20(15)25-21(26)14-28-19-12-10-18(11-13-19)24-22(27)16-6-8-17(23)9-7-16/h2-13H,14H2,1H3,(H,24,27)(H,25,26)
InChIKeyYFUSOLSJVJURTJ-UHFFFAOYSA-N
XLogP5.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide (CID 19630436) is 4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide is Cc1ccccc1NC(=O)CSc1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
The InChIKey is YFUSOLSJVJURTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-15-4-2-3-5-20(15)25-21(26)14-28-19-12-10-18(11-13-19)24-22(27)16-6-8-17(23)9-7-16/h2-13H,14H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide?
4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide has a molecular weight of 394.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 19630436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).