2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide

C26H26Cl2N2O2S — CID 132619577

IUPAC2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C26H26Cl2N2O2S/c1-29-26(32)24(17-19-8-4-2-5-9-19)30(18-20-12-13-22(27)23(28)16-20)25(31)14-15-33-21-10-6-3-7-11-21/h2-13,16,24H,14-15,17-18H2,1H3,(H,29,32)
InChIKeyQKCBEDFEFTYLKY-UHFFFAOYSA-N
MW501.48 g/mol
LogP5.86
Rot. Bonds10

About 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide

2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide (PubChem CID 132619577) has the molecular formula C26H26Cl2N2O2S and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
PubChem CID132619577
Molecular FormulaC26H26Cl2N2O2S
Molecular Weight501.48 g/mol
Exact Mass500.11
IUPAC Name2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C26H26Cl2N2O2S/c1-29-26(32)24(17-19-8-4-2-5-9-19)30(18-20-12-13-22(27)23(28)16-20)25(31)14-15-33-21-10-6-3-7-11-21/h2-13,16,24H,14-15,17-18H2,1H3,(H,29,32)
InChIKeyQKCBEDFEFTYLKY-UHFFFAOYSA-N
XLogP5.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide
CID 133255883
(2R)-2-[(4-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100709130
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132626912
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide
CID 132619582
(2S)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689323
2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132620764
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616909
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132617396
(2R)-N-methyl-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100674634
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100664643
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100726543
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132725430

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide (CID 132619577) is 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSc1ccccc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
The InChIKey is QKCBEDFEFTYLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2S/c1-29-26(32)24(17-19-8-4-2-5-9-19)30(18-20-12-13-22(27)23(28)16-20)25(31)14-15-33-21-10-6-3-7-11-21/h2-13,16,24H,14-15,17-18H2,1H3,(H,29,32).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide?
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide has a molecular weight of 501.48 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132619577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).