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

C35H35N3O8S — CID 133236757

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C35H35N3O8S/c39-33(24-44-29-12-14-30(15-13-29)47(41,42)37-17-19-43-20-18-37)38(23-26-7-3-1-4-8-26)34(28-9-5-2-6-10-28)35(40)36-22-27-11-16-31-32(21-27)46-25-45-31/h1-16,21,34H,17-20,22-25H2,(H,36,40)
InChIKeyAYWXLDBUSLQARL-UHFFFAOYSA-N
MW657.75 g/mol
LogP3.90
Rot. Bonds12

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide (PubChem CID 133236757) has the molecular formula C35H35N3O8S and a molecular weight of 657.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
PubChem CID133236757
Molecular FormulaC35H35N3O8S
Molecular Weight657.75 g/mol
Exact Mass657.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C35H35N3O8S/c39-33(24-44-29-12-14-30(15-13-29)47(41,42)37-17-19-43-20-18-37)38(23-26-7-3-1-4-8-26)34(28-9-5-2-6-10-28)35(40)36-22-27-11-16-31-32(21-27)46-25-45-31/h1-16,21,34H,17-20,22-25H2,(H,36,40)
InChIKeyAYWXLDBUSLQARL-UHFFFAOYSA-N
XLogP3.90
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.75
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133236217
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-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 133238379
2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenyl-N-(2-phenylethyl)acetamide
CID 133237271
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133238372
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-hydroxyethyl)propanamide
CID 133148569
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide
CID 133148621
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 133148603
2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 133214240
N-benzyl-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)-2-oxoethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 98105322

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide (CID 133236757) is N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide is O=C(NCc1ccc2c(c1)OCO2)C(c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
The InChIKey is AYWXLDBUSLQARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O8S/c39-33(24-44-29-12-14-30(15-13-29)47(41,42)37-17-19-43-20-18-37)38(23-26-7-3-1-4-8-26)34(28-9-5-2-6-10-28)35(40)36-22-27-11-16-31-32(21-27)46-25-45-31/h1-16,21,34H,17-20,22-25H2,(H,36,40).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide has a molecular weight of 657.75 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 133236757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).