2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide

C33H33Cl2N3O5S — CID 133238405

IUPAC2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide
SMILESCOc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)C(C(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C33H33Cl2N3O5S/c1-43-29-17-13-25(14-18-29)22-38(31(39)23-37(44(2,41)42)21-24-9-5-3-6-10-24)32(26-11-7-4-8-12-26)33(40)36-20-27-15-16-28(34)19-30(27)35/h3-19,32H,20-23H2,1-2H3,(H,36,40)
InChIKeyCQCKFQGWAYAKHA-UHFFFAOYSA-N
MW654.62 g/mol
LogP5.85
Rot. Bonds13

About 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide (PubChem CID 133238405) has the molecular formula C33H33Cl2N3O5S and a molecular weight of 654.62 g/mol. Its IUPAC name is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide
PubChem CID133238405
Molecular FormulaC33H33Cl2N3O5S
Molecular Weight654.62 g/mol
Exact Mass653.15
IUPAC Name2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide
SMILESCOc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)C(C(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C33H33Cl2N3O5S/c1-43-29-17-13-25(14-18-29)22-38(31(39)23-37(44(2,41)42)21-24-9-5-3-6-10-24)32(26-11-7-4-8-12-26)33(40)36-20-27-15-16-28(34)19-30(27)35/h3-19,32H,20-23H2,1-2H3,(H,36,40)
InChIKeyCQCKFQGWAYAKHA-UHFFFAOYSA-N
XLogP5.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide with MolForge

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide
CID 133238852
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 125046701
N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
CID 133238630
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 133237311
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-3-phenylpropanamide
CID 133236412
N-[1-[(2,4-dichlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 133236582
N-[(4-chlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-methylpropanamide
CID 133237652
2-[[2-(4-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 133238865
N-[(2,4-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133236648
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046171
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[(2-chlorophenyl)methyl]propanamide
CID 133148568
(2R)-N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125046420

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide?
The IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide (CID 133238405) is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide.
What is the SMILES notation for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide?
The canonical SMILES for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide is COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)C(C(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide?
The InChIKey is CQCKFQGWAYAKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O5S/c1-43-29-17-13-25(14-18-29)22-38(31(39)23-37(44(2,41)42)21-24-9-5-3-6-10-24)32(26-11-7-4-8-12-26)33(40)36-20-27-15-16-28(34)19-30(27)35/h3-19,32H,20-23H2,1-2H3,(H,36,40).
What are the key properties of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide?
2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide has a molecular weight of 654.62 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 133238405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).