N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide

C27H19BrF2N2O2S — CID 21169743

IUPACN-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2F)c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H19BrF2N2O2S/c28-19-8-15-24(23(30)16-19)32-27(34)25(17-4-2-1-3-5-17)35-22-13-11-21(12-14-22)31-26(33)18-6-9-20(29)10-7-18/h1-16,25H,(H,31,33)(H,32,34)
InChIKeyLPPXDEJRTFYJLO-UHFFFAOYSA-N
MW553.43 g/mol
LogP7.45
Rot. Bonds7

About N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide

N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 21169743) has the molecular formula C27H19BrF2N2O2S and a molecular weight of 553.43 g/mol. Its IUPAC name is N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID21169743
Molecular FormulaC27H19BrF2N2O2S
Molecular Weight553.43 g/mol
Exact Mass552.03
IUPAC NameN-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2F)c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H19BrF2N2O2S/c28-19-8-15-24(23(30)16-19)32-27(34)25(17-4-2-1-3-5-17)35-22-13-11-21(12-14-22)31-26(33)18-6-9-20(29)10-7-18/h1-16,25H,(H,31,33)(H,32,34)
InChIKeyLPPXDEJRTFYJLO-UHFFFAOYSA-N
XLogP7.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.43
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712850
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 21167890
8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786596
N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098381
N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23101599
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23100207
N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385111
N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383851
N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21170807
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21170234
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904346

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (CID 21169743) is N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2F)c2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is LPPXDEJRTFYJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF2N2O2S/c28-19-8-15-24(23(30)16-19)32-27(34)25(17-4-2-1-3-5-17)35-22-13-11-21(12-14-22)31-26(33)18-6-9-20(29)10-7-18/h1-16,25H,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 553.43 g/mol, XLogP of 7.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 21169743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).