N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C28H30FN3O6S — CID 133149629

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 133149629) has the molecular formula C28H30FN3O6S and a molecular weight of 555.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• PubChem CID: 133149629
• Molecular Formula: C28H30FN3O6S
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• SMILES: CC(C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C28H30FN3O6S/c1-20(28(34)30-15-23-10-13-25-26(14-23)38-19-37-25)32(17-22-8-11-24(29)12-9-22)27(33)18-31(39(2,35)36)16-21-6-4-3-5-7-21/h3-14,20H,15-19H2,1-2H3,(H,30,34)
• InChIKey: HVXYXBXPCOHHTD-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 133149629) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CC(C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

The InChIKey is HVXYXBXPCOHHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O6S/c1-20(28(34)30-15-23-10-13-25-26(14-23)38-19-37-25)32(17-22-8-11-24(29)12-9-22)27(33)18-31(39(2,35)36)16-21-6-4-3-5-7-21/h3-14,20H,15-19H2,1-2H3,(H,30,34).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 555.63 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133149629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).