3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide

C23H21FN2O2S — CID 60567516

IUPAC3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide
SMILESCC(=O)Nc1cc(C(=O)Nc2ccc(Sc3ccc(C)cc3C)cc2)ccc1F
InChIInChI=1S/C23H21FN2O2S/c1-14-4-11-22(15(2)12-14)29-19-8-6-18(7-9-19)26-23(28)17-5-10-20(24)21(13-17)25-16(3)27/h4-13H,1-3H3,(H,25,27)(H,26,28)
InChIKeyKJDGNCIJOIOFNR-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.80
Rot. Bonds5

About 3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide

3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide (PubChem CID 60567516) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide
PubChem CID60567516
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide
SMILESCC(=O)Nc1cc(C(=O)Nc2ccc(Sc3ccc(C)cc3C)cc2)ccc1F
InChIInChI=1S/C23H21FN2O2S/c1-14-4-11-22(15(2)12-14)29-19-8-6-18(7-9-19)26-23(28)17-5-10-20(24)21(13-17)25-16(3)27/h4-13H,1-3H3,(H,25,27)(H,26,28)
InChIKeyKJDGNCIJOIOFNR-UHFFFAOYSA-N
XLogP5.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide
CID 162701118
3-acetamido-N-[4-(diethylamino)phenyl]-4-fluorobenzamide
CID 60564329
1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea
CID 8679323
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
CID 7925842
N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 7718843
3,4-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 9153618
2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid
CID 62510654
N-(2-fluoro-5-methylphenyl)-3-hydroxy-4-methylbenzamide
CID 28881843
4-N-(2,4-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049592
3-acetamido-N-(3-methylbutyl)-4-(4-methylphenyl)sulfanylbenzamide
CID 4304352
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
3-acetamido-4-fluoro-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 56787182

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of 3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide (CID 60567516) is 3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for 3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for 3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide is CC(=O)Nc1cc(C(=O)Nc2ccc(Sc3ccc(C)cc3C)cc2)ccc1F.
What is the InChIKey of 3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is KJDGNCIJOIOFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c1-14-4-11-22(15(2)12-14)29-19-8-6-18(7-9-19)26-23(28)17-5-10-20(24)21(13-17)25-16(3)27/h4-13H,1-3H3,(H,25,27)(H,26,28).
What are the key properties of 3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide?
3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 408.50 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 60567516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).