2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

C30H28N2O6S — CID 100575682

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (PubChem CID 100575682) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
• PubChem CID: 100575682
• Molecular Formula: C30H28N2O6S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.17
• IUPAC Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
• SMILES: COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC[C@@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C30H28N2O6S/c1-36-23-15-17-25(18-16-23)39(34,35)32(20-22-9-3-2-4-10-22)27-12-6-5-11-26(27)30(33)31-19-24-21-37-28-13-7-8-14-29(28)38-24/h2-18,24H,19-21H2,1H3,(H,31,33)/t24-/m1/s1
• InChIKey: IOZWZKJZNJMFHX-XMMPIXPASA-N
• XLogP: 4.66
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?

The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (CID 100575682) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.

What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?

The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC[C@@H]2COc3ccccc3O2)cc1.

What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?

The InChIKey is IOZWZKJZNJMFHX-XMMPIXPASA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-36-23-15-17-25(18-16-23)39(34,35)32(20-22-9-3-2-4-10-22)27-12-6-5-11-26(27)30(33)31-19-24-21-37-28-13-7-8-14-29(28)38-24/h2-18,24H,19-21H2,1H3,(H,31,33)/t24-/m1/s1.

What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide has a molecular weight of 544.63 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is sourced from PubChem (CID 100575682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).