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

C37H39N3O9S — CID 133236217

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133236217) has the molecular formula C37H39N3O9S and a molecular weight of 701.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133236217
• Molecular Formula: C37H39N3O9S
• Molecular Weight: 701.80 g/mol
• Exact Mass: 701.24
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C37H39N3O9S/c1-45-30-10-7-28(8-11-30)24-40(36(41)25-47-31-12-14-32(15-13-31)50(43,44)39-17-19-46-20-18-39)33(21-27-5-3-2-4-6-27)37(42)38-23-29-9-16-34-35(22-29)49-26-48-34/h2-16,22,33H,17-21,23-26H2,1H3,(H,38,42)
• InChIKey: WFFRNNZBTWJQQJ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.80
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-3-phenylpropanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133236217) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide is COc1ccc(CN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide?

The InChIKey is WFFRNNZBTWJQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O9S/c1-45-30-10-7-28(8-11-30)24-40(36(41)25-47-31-12-14-32(15-13-31)50(43,44)39-17-19-46-20-18-39)33(21-27-5-3-2-4-6-27)37(42)38-23-29-9-16-34-35(22-29)49-26-48-34/h2-16,22,33H,17-21,23-26H2,1H3,(H,38,42).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 701.80 g/mol, XLogP of 3.78, 14 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]-3-phenylpropanamide is sourced from PubChem (CID 133236217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).