N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

C23H20FNO4S — CID 19299592

IUPACN-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1ccc(C(=O)CSc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1OC
InChIInChI=1S/C23H20FNO4S/c1-28-21-11-8-16(12-22(21)29-2)20(26)14-30-19-5-3-4-18(13-19)25-23(27)15-6-9-17(24)10-7-15/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyFCMGLEWOQWLQCG-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.07
Rot. Bonds8

About N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 19299592) has the molecular formula C23H20FNO4S and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID19299592
Molecular FormulaC23H20FNO4S
Molecular Weight425.48 g/mol
Exact Mass425.11
IUPAC NameN-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1ccc(C(=O)CSc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1OC
InChIInChI=1S/C23H20FNO4S/c1-28-21-11-8-16(12-22(21)29-2)20(26)14-30-19-5-3-4-18(13-19)25-23(27)15-6-9-17(24)10-7-15/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyFCMGLEWOQWLQCG-UHFFFAOYSA-N
XLogP5.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299599
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 22778312
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299396
8-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18894865
2,6-dimethoxy-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299834
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904199
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
2-(3,4-dimethoxyphenyl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 91880258
4-methyl-N-(3-phenacylsulfanylphenyl)benzamide
CID 19299775

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (CID 19299592) is N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is COc1ccc(C(=O)CSc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is FCMGLEWOQWLQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4S/c1-28-21-11-8-16(12-22(21)29-2)20(26)14-30-19-5-3-4-18(13-19)25-23(27)15-6-9-17(24)10-7-15/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 425.48 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 19299592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).