N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide

C38H43N3O9S — CID 133238372

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc2)cc1
InChIInChI=1S/C38H43N3O9S/c1-46-31-12-9-29(10-13-31)26-41(36(42)27-50-32-14-16-33(17-15-32)51(44,45)40-21-23-49-24-22-40)37(30-7-5-4-6-8-30)38(43)39-20-19-28-11-18-34(47-2)35(25-28)48-3/h4-18,25,37H,19-24,26-27H2,1-3H3,(H,39,43)
InChIKeyJLRXKKOLLCIRTG-UHFFFAOYSA-N
MW717.84 g/mol
LogP4.24
Rot. Bonds16

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide (PubChem CID 133238372) has the molecular formula C38H43N3O9S and a molecular weight of 717.84 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
PubChem CID133238372
Molecular FormulaC38H43N3O9S
Molecular Weight717.84 g/mol
Exact Mass717.27
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc2)cc1
InChIInChI=1S/C38H43N3O9S/c1-46-31-12-9-29(10-13-31)26-41(36(42)27-50-32-14-16-33(17-15-32)51(44,45)40-21-23-49-24-22-40)37(30-7-5-4-6-8-30)38(43)39-20-19-28-11-18-34(47-2)35(25-28)48-3/h4-18,25,37H,19-24,26-27H2,1-3H3,(H,39,43)
InChIKeyJLRXKKOLLCIRTG-UHFFFAOYSA-N
XLogP4.24
TPSA132.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 133238365
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]-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-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133236757
2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 133149588
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 133236222
N-[2-(4-methoxyphenyl)ethyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 2997539
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 133213215
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 133237445
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133236217

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide (CID 133238372) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide is COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The InChIKey is JLRXKKOLLCIRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O9S/c1-46-31-12-9-29(10-13-31)26-41(36(42)27-50-32-14-16-33(17-15-32)51(44,45)40-21-23-49-24-22-40)37(30-7-5-4-6-8-30)38(43)39-20-19-28-11-18-34(47-2)35(25-28)48-3/h4-18,25,37H,19-24,26-27H2,1-3H3,(H,39,43).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide has a molecular weight of 717.84 g/mol, XLogP of 4.24, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 133238372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).