2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide

C27H28Cl2N2O2S — CID 132621382

IUPAC2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H28Cl2N2O2S/c1-2-30-27(33)25(16-20-9-5-3-6-10-20)31(17-21-11-7-4-8-12-21)26(32)19-34-18-22-13-14-23(28)24(29)15-22/h3-15,25H,2,16-19H2,1H3,(H,30,33)
InChIKeyXCKROEHXMZDLFV-UHFFFAOYSA-N
MW515.51 g/mol
LogP6.00
Rot. Bonds11

About 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132621382) has the molecular formula C27H28Cl2N2O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132621382
Molecular FormulaC27H28Cl2N2O2S
Molecular Weight515.51 g/mol
Exact Mass514.12
IUPAC Name2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H28Cl2N2O2S/c1-2-30-27(33)25(16-20-9-5-3-6-10-20)31(17-21-11-7-4-8-12-21)26(32)19-34-18-22-13-14-23(28)24(29)15-22/h3-15,25H,2,16-19H2,1H3,(H,30,33)
InChIKeyXCKROEHXMZDLFV-UHFFFAOYSA-N
XLogP6.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132626918
2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625769
(2R)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100689071
2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624614
(2S)-N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100662029
2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255877
N-butyl-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207004
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133220782
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133207001
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132671830
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 132617047
2-[(2-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624608

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132621382) is 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is XCKROEHXMZDLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2S/c1-2-30-27(33)25(16-20-9-5-3-6-10-20)31(17-21-11-7-4-8-12-21)26(32)19-34-18-22-13-14-23(28)24(29)15-22/h3-15,25H,2,16-19H2,1H3,(H,30,33).
What are the key properties of 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 515.51 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132621382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).