(2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

C19H22BrNOS — CID 2542823

IUPAC(2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)SCc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C19H22BrNOS/c1-12-9-13(2)18(14(3)10-12)21-19(22)15(4)23-11-16-5-7-17(20)8-6-16/h5-10,15H,11H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyIIGJTPVTMYTLPF-HNNXBMFYSA-N
MW392.36 g/mol
LogP5.63
Rot. Bonds5

About (2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

(2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 2542823) has the molecular formula C19H22BrNOS and a molecular weight of 392.36 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID2542823
Molecular FormulaC19H22BrNOS
Molecular Weight392.36 g/mol
Exact Mass391.06
IUPAC Name(2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)SCc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C19H22BrNOS/c1-12-9-13(2)18(14(3)10-12)21-19(22)15(4)23-11-16-5-7-17(20)8-6-16/h5-10,15H,11H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyIIGJTPVTMYTLPF-HNNXBMFYSA-N
XLogP5.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1248119
2-(2-hydroxyethylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide
CID 42912739
(2R)-2-[(4-bromophenyl)methylsulfanyl]-N-(2-ethylphenyl)propanamide
CID 8570825
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 18153408
2-[(4-bromophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)propanamide
CID 4657987
(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
CID 1095209
2-(2-phenoxyethylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide
CID 84603220
2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4885088
N-(4-acetylphenyl)-2-[(4-methylphenyl)methylsulfanyl]propanamide
CID 42950256
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (CID 2542823) is (2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)[C@H](C)SCc2ccc(Br)cc2)c(C)c1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is IIGJTPVTMYTLPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22BrNOS/c1-12-9-13(2)18(14(3)10-12)21-19(22)15(4)23-11-16-5-7-17(20)8-6-16/h5-10,15H,11H2,1-4H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 392.36 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 2542823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).