(2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C22H20BrClN2O4S — CID 126329949

IUPAC(2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Br)c(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H20BrClN2O4S/c1-15(22(27)25-16-8-13-20(23)21(24)14-16)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)/t15-/m1/s1
InChIKeyQSXRAKSGOSFTPO-OAHLLOKOSA-N
MW523.84 g/mol
LogP5.69
Rot. Bonds7

About (2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 126329949) has the molecular formula C22H20BrClN2O4S and a molecular weight of 523.84 g/mol. Its IUPAC name is (2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID126329949
Molecular FormulaC22H20BrClN2O4S
Molecular Weight523.84 g/mol
Exact Mass522.00
IUPAC Name(2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Br)c(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H20BrClN2O4S/c1-15(22(27)25-16-8-13-20(23)21(24)14-16)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)/t15-/m1/s1
InChIKeyQSXRAKSGOSFTPO-OAHLLOKOSA-N
XLogP5.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.84
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1297089
(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126416687
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
N-(3-acetylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 2930226
(2R)-N-(3-methylsulfanylphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1303516
(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 40976069
N-(4-bromo-3-methylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2899883
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502277
N-(4-bromo-2-fluorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 21372237
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2,4,6-trimethylphenyl)propanamide
CID 2943639
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1311949

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 126329949) is (2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is C[C@H](C(=O)Nc1ccc(Br)c(Cl)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is QSXRAKSGOSFTPO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20BrClN2O4S/c1-15(22(27)25-16-8-13-20(23)21(24)14-16)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)/t15-/m1/s1.
What are the key properties of (2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 523.84 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-bromo-3-chlorophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 126329949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).