N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

C23H20FNO4S — CID 22778312

IUPACN-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCC(=O)c3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C23H20FNO4S/c1-28-21-12-5-16(13-22(21)29-2)23(27)25-18-8-10-19(11-9-18)30-14-20(26)15-3-6-17(24)7-4-15/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyGXQVWRPHRIPEOU-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.07
Rot. Bonds8

About N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 22778312) has the molecular formula C23H20FNO4S and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID22778312
Molecular FormulaC23H20FNO4S
Molecular Weight425.48 g/mol
Exact Mass425.11
IUPAC NameN-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCC(=O)c3ccc(F)cc3)cc2)cc1OC
InChIInChI=1S/C23H20FNO4S/c1-28-21-12-5-16(13-22(21)29-2)23(27)25-18-8-10-19(11-9-18)30-14-20(26)15-3-6-17(24)7-4-15/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyGXQVWRPHRIPEOU-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

3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
CID 23098281
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
4-fluoro-N-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19629433
4-fluoro-N-[3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299599
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 22781220
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide
CID 22782209
3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099064
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783414
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N-(3,5-difluorophenyl)-3,4-dimethoxybenzamide
CID 7336959
methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23097910
4-methoxy-N-(4-phenacylsulfanylphenyl)benzamide
CID 19629302

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 22778312) is N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(SCC(=O)c3ccc(F)cc3)cc2)cc1OC.
What is the InChIKey of N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is GXQVWRPHRIPEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4S/c1-28-21-12-5-16(13-22(21)29-2)23(27)25-18-8-10-19(11-9-18)30-14-20(26)15-3-6-17(24)7-4-15/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide 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-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 22778312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).