N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide

C29H23FN2O3S — CID 18904346

IUPACN-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)cc1
InChIInChI=1S/C29H23FN2O3S/c1-19(33)20-12-16-24(17-13-20)31-29(35)27(21-6-3-2-4-7-21)36-26-9-5-8-25(18-26)32-28(34)22-10-14-23(30)15-11-22/h2-18,27H,1H3,(H,31,35)(H,32,34)
InChIKeyIMBJYSAFCIGBBP-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.75
Rot. Bonds8

About N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide

N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 18904346) has the molecular formula C29H23FN2O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID18904346
Molecular FormulaC29H23FN2O3S
Molecular Weight498.58 g/mol
Exact Mass498.14
IUPAC NameN-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)cc1
InChIInChI=1S/C29H23FN2O3S/c1-19(33)20-12-16-24(17-13-20)31-29(35)27(21-6-3-2-4-7-21)36-26-9-5-8-25(18-26)32-28(34)22-10-14-23(30)15-11-22/h2-18,27H,1H3,(H,31,35)(H,32,34)
InChIKeyIMBJYSAFCIGBBP-UHFFFAOYSA-N
XLogP6.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18904368
4-fluoro-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904338
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904372
N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098381
3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 18904380
2-[[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896078
4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18904315
4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18913131
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (CID 18904346) is N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is CC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)cc1.
What is the InChIKey of N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is IMBJYSAFCIGBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O3S/c1-19(33)20-12-16-24(17-13-20)31-29(35)27(21-6-3-2-4-7-21)36-26-9-5-8-25(18-26)32-28(34)22-10-14-23(30)15-11-22/h2-18,27H,1H3,(H,31,35)(H,32,34).
What are the key properties of N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 498.58 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 18904346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).