2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide

C22H26BrFN2O2S — CID 132616961

IUPAC2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C22H26BrFN2O2S/c1-3-12-25-22(28)16(2)26(13-18-6-4-5-7-20(18)24)21(27)15-29-14-17-8-10-19(23)11-9-17/h4-11,16H,3,12-15H2,1-2H3,(H,25,28)
InChIKeyCHNURICNAXUQRR-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.76
Rot. Bonds10

About 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132616961) has the molecular formula C22H26BrFN2O2S and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132616961
Molecular FormulaC22H26BrFN2O2S
Molecular Weight481.43 g/mol
Exact Mass480.09
IUPAC Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C22H26BrFN2O2S/c1-3-12-25-22(28)16(2)26(13-18-6-4-5-7-20(18)24)21(27)15-29-14-17-8-10-19(23)11-9-17/h4-11,16H,3,12-15H2,1-2H3,(H,25,28)
InChIKeyCHNURICNAXUQRR-UHFFFAOYSA-N
XLogP4.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132615100
2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132947532
N-ethyl-2-[(2-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132763685
2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612721
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132618451
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132613453
N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133262333
2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132616497
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262359
2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132660953
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571809
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132671067

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide (CID 132616961) is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is CHNURICNAXUQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN2O2S/c1-3-12-25-22(28)16(2)26(13-18-6-4-5-7-20(18)24)21(27)15-29-14-17-8-10-19(23)11-9-17/h4-11,16H,3,12-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 481.43 g/mol, XLogP of 4.76, 10 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]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132616961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).