3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide

C18H19BrN2O2S — CID 112811989

IUPAC3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CC(NC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-12(22)20-16(13-7-9-14(19)10-8-13)11-18(23)21-15-5-3-4-6-17(15)24-2/h3-10,16H,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyJTYMINVFEKXKIT-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.38
Rot. Bonds6

About 3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide

3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 112811989) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide
PubChem CID112811989
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CC(NC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-12(22)20-16(13-7-9-14(19)10-8-13)11-18(23)21-15-5-3-4-6-17(15)24-2/h3-10,16H,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyJTYMINVFEKXKIT-UHFFFAOYSA-N
XLogP4.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-N-(2-bromophenyl)-3-(4-methylphenyl)propanamide
CID 51194779
3-acetamido-N-benzhydryl-3-(4-bromophenyl)propanamide
CID 112816640
3-acetamido-N-(2-hydroxyphenyl)-3-phenylpropanamide
CID 78796655
(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752320
(3R)-3-acetamido-N-(2-methylphenyl)-3-phenylpropanamide
CID 2599103
3-acetamido-3-(4-chlorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 46531618
3-acetamido-3-(4-methoxyphenyl)-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
CID 78878766
N-[1-(4-bromophenyl)-2-methylsulfanylethyl]acetamide
CID 135065354
3-acetamido-3-(4-bromophenyl)-N-(1,2-diphenylethyl)propanamide
CID 112773016
3-acetamido-3-(4-bromophenyl)-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
CID 112772747
(3S)-3-acetamido-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 41075346

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide (CID 112811989) is 3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)CC(NC(C)=O)c1ccc(Br)cc1.
What is the InChIKey of 3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is JTYMINVFEKXKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-12(22)20-16(13-7-9-14(19)10-8-13)11-18(23)21-15-5-3-4-6-17(15)24-2/h3-10,16H,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide?
3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 407.33 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-bromophenyl)-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 112811989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).