2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide

C21H24BrClN2O2S — CID 132617292

IUPAC2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C21H24BrClN2O2S/c1-3-24-21(27)15(2)25(14-16-5-4-6-17(22)13-16)20(26)11-12-28-19-9-7-18(23)8-10-19/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,24,27)
InChIKeyLOCNCLYUJAZAAE-UHFFFAOYSA-N
MW483.86 g/mol
LogP5.14
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide

2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide (PubChem CID 132617292) has the molecular formula C21H24BrClN2O2S and a molecular weight of 483.86 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
PubChem CID132617292
Molecular FormulaC21H24BrClN2O2S
Molecular Weight483.86 g/mol
Exact Mass482.04
IUPAC Name2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C21H24BrClN2O2S/c1-3-24-21(27)15(2)25(14-16-5-4-6-17(22)13-16)20(26)11-12-28-19-9-7-18(23)8-10-19/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,24,27)
InChIKeyLOCNCLYUJAZAAE-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.86
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide
CID 133151769
(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
CID 100565597
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
CID 100565407
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133146083
(2R)-2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
2-[(3-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-ethylpropanamide
CID 132613311
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172909
N-[(3-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100564992
2-[(4-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-ethylpropanamide
CID 132612736
2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylpropanamide
CID 132947683
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132943824
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132665951

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide (CID 132617292) is 2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide?
The InChIKey is LOCNCLYUJAZAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O2S/c1-3-24-21(27)15(2)25(14-16-5-4-6-17(22)13-16)20(26)11-12-28-19-9-7-18(23)8-10-19/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,24,27).
What are the key properties of 2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide?
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide has a molecular weight of 483.86 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132617292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).