2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide

C36H39N3O7S — CID 133238365

IUPAC2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C(=O)NCc2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C36H39N3O7S/c1-27-8-10-28(11-9-27)24-37-36(41)35(30-6-4-3-5-7-30)39(25-29-12-14-31(44-2)15-13-29)34(40)26-46-32-16-18-33(19-17-32)47(42,43)38-20-22-45-23-21-38/h3-19,35H,20-26H2,1-2H3,(H,37,41)
InChIKeyZRSZCUFIXGMBKI-UHFFFAOYSA-N
MW657.79 g/mol
LogP4.49
Rot. Bonds13

About 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide

2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide (PubChem CID 133238365) has the molecular formula C36H39N3O7S and a molecular weight of 657.79 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide
PubChem CID133238365
Molecular FormulaC36H39N3O7S
Molecular Weight657.79 g/mol
Exact Mass657.25
IUPAC Name2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C(=O)NCc2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C36H39N3O7S/c1-27-8-10-28(11-9-27)24-37-36(41)35(30-6-4-3-5-7-30)39(25-29-12-14-31(44-2)15-13-29)34(40)26-46-32-16-18-33(19-17-32)47(42,43)38-20-22-45-23-21-38/h3-19,35H,20-26H2,1-2H3,(H,37,41)
InChIKeyZRSZCUFIXGMBKI-UHFFFAOYSA-N
XLogP4.49
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.79
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133238369
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 133238379
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133238381
N-benzyl-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 98105322
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133238372
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133236757
2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenyl-N-(2-phenylethyl)acetamide
CID 133237271
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 133213215
N-benzyl-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-2-phenylacetamide
CID 133238879
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133236217
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 133236222
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-hydroxyethyl)propanamide
CID 133148569

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide (CID 133238365) is 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide is COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C(=O)NCc2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide?
The InChIKey is ZRSZCUFIXGMBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O7S/c1-27-8-10-28(11-9-27)24-37-36(41)35(30-6-4-3-5-7-30)39(25-29-12-14-31(44-2)15-13-29)34(40)26-46-32-16-18-33(19-17-32)47(42,43)38-20-22-45-23-21-38/h3-19,35H,20-26H2,1-2H3,(H,37,41).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide?
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide has a molecular weight of 657.79 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 133238365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).