N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide

C36H37N3O9S — CID 133238381

IUPACN-(1,3-benzodioxol-5-ylmethyl)-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)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C36H37N3O9S/c1-44-29-10-7-26(8-11-29)23-39(34(40)24-46-30-12-14-31(15-13-30)49(42,43)38-17-19-45-20-18-38)35(28-5-3-2-4-6-28)36(41)37-22-27-9-16-32-33(21-27)48-25-47-32/h2-16,21,35H,17-20,22-25H2,1H3,(H,37,41)
InChIKeyUPEJIANJFXEGKI-UHFFFAOYSA-N
MW687.77 g/mol
LogP3.91
Rot. Bonds13

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide (PubChem CID 133238381) has the molecular formula C36H37N3O9S and a molecular weight of 687.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
PubChem CID133238381
Molecular FormulaC36H37N3O9S
Molecular Weight687.77 g/mol
Exact Mass687.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-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)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C36H37N3O9S/c1-44-29-10-7-26(8-11-29)23-39(34(40)24-46-30-12-14-31(15-13-30)49(42,43)38-17-19-45-20-18-38)35(28-5-3-2-4-6-28)36(41)37-22-27-9-16-32-33(21-27)48-25-47-32/h2-16,21,35H,17-20,22-25H2,1H3,(H,37,41)
InChIKeyUPEJIANJFXEGKI-UHFFFAOYSA-N
XLogP3.91
TPSA132.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.77
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133236757
N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133238369
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-[(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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133238372
2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenyl-N-(2-phenylethyl)acetamide
CID 133237271
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 133238734
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 133213215
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-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 133236222
N-benzyl-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-2-phenylacetamide
CID 133238879

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide (CID 133238381) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-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)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The InChIKey is UPEJIANJFXEGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O9S/c1-44-29-10-7-26(8-11-29)23-39(34(40)24-46-30-12-14-31(15-13-30)49(42,43)38-17-19-45-20-18-38)35(28-5-3-2-4-6-28)36(41)37-22-27-9-16-32-33(21-27)48-25-47-32/h2-16,21,35H,17-20,22-25H2,1H3,(H,37,41).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide has a molecular weight of 687.77 g/mol, XLogP of 3.91, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 133238381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).