N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide

C29H25FN2O4S — CID 23101598

IUPACN-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1ccc(OC)c(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc2)c1
InChIInChI=1S/C29H25FN2O4S/c1-35-21-14-17-26(36-2)25(18-21)32-29(34)27(19-8-4-3-5-9-19)37-22-15-12-20(13-16-22)31-28(33)23-10-6-7-11-24(23)30/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyMAEFQNNHCAKORV-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.57
Rot. Bonds9

About N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide

N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 23101598) has the molecular formula C29H25FN2O4S and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID23101598
Molecular FormulaC29H25FN2O4S
Molecular Weight516.59 g/mol
Exact Mass516.15
IUPAC NameN-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1ccc(OC)c(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc2)c1
InChIInChI=1S/C29H25FN2O4S/c1-35-21-14-17-26(36-2)25(18-21)32-29(34)27(19-8-4-3-5-9-19)37-22-15-12-20(13-16-22)31-28(33)23-10-6-7-11-24(23)30/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyMAEFQNNHCAKORV-UHFFFAOYSA-N
XLogP6.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786628
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508
2-fluoro-N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21169184
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904059
2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170954
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904055
N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18903991
2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23095078
N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902911
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
2-(3-aminophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)-2-phenylacetamide
CID 18894417

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (CID 23101598) is N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is COc1ccc(OC)c(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc2)c1.
What is the InChIKey of N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is MAEFQNNHCAKORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4S/c1-35-21-14-17-26(36-2)25(18-21)32-29(34)27(19-8-4-3-5-9-19)37-22-15-12-20(13-16-22)31-28(33)23-10-6-7-11-24(23)30/h3-18,27H,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 516.59 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 23101598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).