(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide

C16H17BrN2O3S — CID 7012255

IUPAC(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H17BrN2O3S/c1-12(16(20)18-14-10-8-13(17)9-11-14)19(23(2,21)22)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyJHKQNGMQGDPZRH-LBPRGKRZSA-N
MW397.29 g/mol
LogP3.24
Rot. Bonds5

About (2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide

(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide (PubChem CID 7012255) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide
PubChem CID7012255
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H17BrN2O3S/c1-12(16(20)18-14-10-8-13(17)9-11-14)19(23(2,21)22)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyJHKQNGMQGDPZRH-LBPRGKRZSA-N
XLogP3.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide
CID 124542525
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402
N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 3505121
(2S)-N-(4-bromophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333977
N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132672419
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 8991418
(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1003077
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970
(2R)-N-(4-acetamidophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234672
(2S)-2-(N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 126136461
(2R)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonylanilino)propanamide
CID 7421558

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide (CID 7012255) is (2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)Nc1ccc(Br)cc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is JHKQNGMQGDPZRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-12(16(20)18-14-10-8-13(17)9-11-14)19(23(2,21)22)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 397.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 7012255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).