N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C22H20BrFN2O4S — CID 21372237

IUPACN-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCC(C(=O)Nc1ccc(Br)cc1F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H20BrFN2O4S/c1-15(22(27)25-21-13-8-16(23)14-20(21)24)26(31(2,28)29)17-9-11-19(12-10-17)30-18-6-4-3-5-7-18/h3-15H,1-2H3,(H,25,27)
InChIKeyZMFNMWJBCZIFGZ-UHFFFAOYSA-N
MW507.38 g/mol
LogP5.17
Rot. Bonds7

About N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 21372237) has the molecular formula C22H20BrFN2O4S and a molecular weight of 507.38 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID21372237
Molecular FormulaC22H20BrFN2O4S
Molecular Weight507.38 g/mol
Exact Mass506.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCC(C(=O)Nc1ccc(Br)cc1F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H20BrFN2O4S/c1-15(22(27)25-21-13-8-16(23)14-20(21)24)26(31(2,28)29)17-9-11-19(12-10-17)30-18-6-4-3-5-7-18/h3-15H,1-2H3,(H,25,27)
InChIKeyZMFNMWJBCZIFGZ-UHFFFAOYSA-N
XLogP5.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-difluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2927652
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126342070
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1311949
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970
(2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126329949
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2,4,6-trimethylphenyl)propanamide
CID 2943639
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
(2R)-N-(3-methylsulfanylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1303516
N-(5-chloro-2-phenoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2955324
N-(3-acetylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2930226
(2R)-N-(2,4-difluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2239790
N-(5-chloro-2-phenoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2978939

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 21372237) is N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is CC(C(=O)Nc1ccc(Br)cc1F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is ZMFNMWJBCZIFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O4S/c1-15(22(27)25-21-13-8-16(23)14-20(21)24)26(31(2,28)29)17-9-11-19(12-10-17)30-18-6-4-3-5-7-18/h3-15H,1-2H3,(H,25,27).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 507.38 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 21372237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).