2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide

C21H25BrN2O2S — CID 132674720

IUPAC2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C21H25BrN2O2S/c1-15-5-4-6-18(11-15)12-24(16(2)21(26)23-3)20(25)14-27-13-17-7-9-19(22)10-8-17/h4-11,16H,12-14H2,1-3H3,(H,23,26)
InChIKeySZLFRJPSQLXRBF-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.15
Rot. Bonds8

About 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132674720) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132674720
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C21H25BrN2O2S/c1-15-5-4-6-18(11-15)12-24(16(2)21(26)23-3)20(25)14-27-13-17-7-9-19(22)10-8-17/h4-11,16H,12-14H2,1-3H3,(H,23,26)
InChIKeySZLFRJPSQLXRBF-UHFFFAOYSA-N
XLogP4.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634872
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100533462
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674748
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100645788
2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132664259
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710663
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100667944
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100645677
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 132653824
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 100561434
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145808
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634319

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide (CID 132674720) is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is SZLFRJPSQLXRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-15-5-4-6-18(11-15)12-24(16(2)21(26)23-3)20(25)14-27-13-17-7-9-19(22)10-8-17/h4-11,16H,12-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 449.41 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132674720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).