2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide

C27H28Cl2N2O3S — CID 132623825

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C27H28Cl2N2O3S/c1-30-27(33)25(14-19-6-4-3-5-7-19)31(16-21-10-11-22(28)15-24(21)29)26(32)18-35-17-20-8-12-23(34-2)13-9-20/h3-13,15,25H,14,16-18H2,1-2H3,(H,30,33)
InChIKeyPUIZTQBDIFGNOG-UHFFFAOYSA-N
MW531.51 g/mol
LogP5.62
Rot. Bonds11

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

2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132623825) has the molecular formula C27H28Cl2N2O3S and a molecular weight of 531.51 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132623825
Molecular FormulaC27H28Cl2N2O3S
Molecular Weight531.51 g/mol
Exact Mass530.12
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C27H28Cl2N2O3S/c1-30-27(33)25(14-19-6-4-3-5-7-19)31(16-21-10-11-22(28)15-24(21)29)26(32)18-35-17-20-8-12-23(34-2)13-9-20/h3-13,15,25H,14,16-18H2,1-2H3,(H,30,33)
InChIKeyPUIZTQBDIFGNOG-UHFFFAOYSA-N
XLogP5.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132628453
(2R)-2-[benzyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100664703
(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100673430
2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616236
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100533273
2-[[2-(4-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132618006
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132619218
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501504
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133193195
2-[(2-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624608
(2S)-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100590688
2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132632029

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132623825) is 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is PUIZTQBDIFGNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O3S/c1-30-27(33)25(14-19-6-4-3-5-7-19)31(16-21-10-11-22(28)15-24(21)29)26(32)18-35-17-20-8-12-23(34-2)13-9-20/h3-13,15,25H,14,16-18H2,1-2H3,(H,30,33).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 531.51 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132623825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).