N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide

C18H19BrN2O2S — CID 17472641

IUPACN-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide
SMILESCC(SCc1ccc(Br)cc1)C(=O)NC(C(N)=O)c1ccccc1
InChIInChI=1S/C18H19BrN2O2S/c1-12(24-11-13-7-9-15(19)10-8-13)18(23)21-16(17(20)22)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H2,20,22)(H,21,23)
InChIKeyZDLLHRSYJALONX-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.41
Rot. Bonds7

About N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide

N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide (PubChem CID 17472641) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide
PubChem CID17472641
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide
SMILESCC(SCc1ccc(Br)cc1)C(=O)NC(C(N)=O)c1ccccc1
InChIInChI=1S/C18H19BrN2O2S/c1-12(24-11-13-7-9-15(19)10-8-13)18(23)21-16(17(20)22)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H2,20,22)(H,21,23)
InChIKeyZDLLHRSYJALONX-UHFFFAOYSA-N
XLogP3.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 94020092
(2R)-2-[(4-bromophenyl)methylsulfanyl]-N-(2-ethylphenyl)propanamide
CID 8570825
(2S)-2-amino-N-(2-amino-2-oxo-1-phenylethyl)propanamide
CID 119276132
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2S)-2-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 38003625
3-(2-benzylsulfanylpropanoylamino)butanoic acid
CID 119221152
(2S)-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-2-phenylacetamide
CID 42377293
2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4885088
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
N-(2-amino-1-cyclopropylethyl)-2-benzylsulfanylpropanamide
CID 119613585
(2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 51958369
(2S)-2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2542823

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide?
The IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide (CID 17472641) is N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide is CC(SCc1ccc(Br)cc1)C(=O)NC(C(N)=O)c1ccccc1.
What is the InChIKey of N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide?
The InChIKey is ZDLLHRSYJALONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-12(24-11-13-7-9-15(19)10-8-13)18(23)21-16(17(20)22)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H2,20,22)(H,21,23).
What are the key properties of N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide?
N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide has a molecular weight of 407.33 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxo-1-phenylethyl)-2-[(4-bromophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 17472641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).