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

C30H28N2O5S — CID 125076660

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

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (PubChem CID 125076660) has the molecular formula C30H28N2O5S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
• PubChem CID: 125076660
• Molecular Formula: C30H28N2O5S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
• SMILES: Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC[C@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C30H28N2O5S/c1-22-15-17-25(18-16-22)38(34,35)32(20-23-9-3-2-4-10-23)27-12-6-5-11-26(27)30(33)31-19-24-21-36-28-13-7-8-14-29(28)37-24/h2-18,24H,19-21H2,1H3,(H,31,33)/t24-/m0/s1
• InChIKey: WXLPXVPSJHOHNC-DEOSSOPVSA-N
• XLogP: 4.96
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (CID 125076660) is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.

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

The canonical SMILES for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC[C@H]2COc3ccccc3O2)cc1.

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

The InChIKey is WXLPXVPSJHOHNC-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28N2O5S/c1-22-15-17-25(18-16-22)38(34,35)32(20-23-9-3-2-4-10-23)27-12-6-5-11-26(27)30(33)31-19-24-21-36-28-13-7-8-14-29(28)37-24/h2-18,24H,19-21H2,1H3,(H,31,33)/t24-/m0/s1.

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

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide has a molecular weight of 528.63 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is sourced from PubChem (CID 125076660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).