2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide

C21H25BrN2O2S — CID 132612720

IUPAC2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1
InChIInChI=1S/C21H25BrN2O2S/c1-3-23-21(26)16(2)24(13-18-10-7-11-19(22)12-18)20(25)15-27-14-17-8-5-4-6-9-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,26)
InChIKeyJMPYFRCHAMDJKH-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.24
Rot. Bonds9

About 2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide

2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132612720) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132612720
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1
InChIInChI=1S/C21H25BrN2O2S/c1-3-23-21(26)16(2)24(13-18-10-7-11-19(22)12-18)20(25)15-27-14-17-8-5-4-6-9-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,26)
InChIKeyJMPYFRCHAMDJKH-UHFFFAOYSA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612721
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634872
2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657985
2-[(3-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133151768
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725307
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571809
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145808
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725277
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725319
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132638914
(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-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide (CID 132612720) is 2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is JMPYFRCHAMDJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-3-23-21(26)16(2)24(13-18-10-7-11-19(22)12-18)20(25)15-27-14-17-8-5-4-6-9-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide?
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 449.41 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132612720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).