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

C36H39N3O8S — CID 133238369

IUPACN-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CNC(=O)C(c2ccccc2)N(Cc2ccc(OC)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C36H39N3O8S/c1-44-30-12-8-27(9-13-30)24-37-36(41)35(29-6-4-3-5-7-29)39(25-28-10-14-31(45-2)15-11-28)34(40)26-47-32-16-18-33(19-17-32)48(42,43)38-20-22-46-23-21-38/h3-19,35H,20-26H2,1-2H3,(H,37,41)
InChIKeyQDOOCRUJXNPLEJ-UHFFFAOYSA-N
MW673.79 g/mol
LogP4.19
Rot. Bonds14

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

N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide (PubChem CID 133238369) has the molecular formula C36H39N3O8S and a molecular weight of 673.79 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
PubChem CID133238369
Molecular FormulaC36H39N3O8S
Molecular Weight673.79 g/mol
Exact Mass673.25
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CNC(=O)C(c2ccccc2)N(Cc2ccc(OC)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C36H39N3O8S/c1-44-30-12-8-27(9-13-30)24-37-36(41)35(29-6-4-3-5-7-29)39(25-28-10-14-31(45-2)15-11-28)34(40)26-47-32-16-18-33(19-17-32)48(42,43)38-20-22-46-23-21-38/h3-19,35H,20-26H2,1-2H3,(H,37,41)
InChIKeyQDOOCRUJXNPLEJ-UHFFFAOYSA-N
XLogP4.19
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.79
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 133238365
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-[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
N-benzyl-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 98105322
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 N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide (CID 133238369) is N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide is COc1ccc(CNC(=O)C(c2ccccc2)N(Cc2ccc(OC)cc2)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The InChIKey is QDOOCRUJXNPLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O8S/c1-44-30-12-8-27(9-13-30)24-37-36(41)35(29-6-4-3-5-7-29)39(25-28-10-14-31(45-2)15-11-28)34(40)26-47-32-16-18-33(19-17-32)48(42,43)38-20-22-46-23-21-38/h3-19,35H,20-26H2,1-2H3,(H,37,41).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide has a molecular weight of 673.79 g/mol, XLogP of 4.19, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 133238369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).