2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide

C35H44N4O8S — CID 133236222

IUPAC2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C35H44N4O8S/c1-44-30-9-7-29(8-10-30)26-39(33(25-28-5-3-2-4-6-28)35(41)36-15-16-37-17-21-45-22-18-37)34(40)27-47-31-11-13-32(14-12-31)48(42,43)38-19-23-46-24-20-38/h2-14,33H,15-27H2,1H3,(H,36,41)
InChIKeyRRCFFFJDLKLHKM-UHFFFAOYSA-N
MW680.82 g/mol
LogP2.18
Rot. Bonds15

About 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide

2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide (PubChem CID 133236222) has the molecular formula C35H44N4O8S and a molecular weight of 680.82 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
PubChem CID133236222
Molecular FormulaC35H44N4O8S
Molecular Weight680.82 g/mol
Exact Mass680.29
IUPAC Name2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C35H44N4O8S/c1-44-30-9-7-29(8-10-30)26-39(33(25-28-5-3-2-4-6-28)35(41)36-15-16-37-17-21-45-22-18-37)34(40)27-47-31-11-13-32(14-12-31)48(42,43)38-19-23-46-24-20-38/h2-14,33H,15-27H2,1H3,(H,36,41)
InChIKeyRRCFFFJDLKLHKM-UHFFFAOYSA-N
XLogP2.18
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.82
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 133236731
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133236217
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133213708
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133214218
N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133238369
2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide
CID 133214751
2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide
CID 133214238
2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 133214240
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 133238365
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-hydroxyethyl)propanamide
CID 133148569
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 133238379
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide
CID 133148621

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide (CID 133236222) is 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide is COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
The InChIKey is RRCFFFJDLKLHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O8S/c1-44-30-9-7-29(8-10-30)26-39(33(25-28-5-3-2-4-6-28)35(41)36-15-16-37-17-21-45-22-18-37)34(40)27-47-31-11-13-32(14-12-31)48(42,43)38-19-23-46-24-20-38/h2-14,33H,15-27H2,1H3,(H,36,41).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide has a molecular weight of 680.82 g/mol, XLogP of 2.18, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide is sourced from PubChem (CID 133236222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).