2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C37H41N3O6S — CID 133147291

About 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133147291) has the molecular formula C37H41N3O6S and a molecular weight of 655.82 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 133147291
• Molecular Formula: C37H41N3O6S
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.27
• IUPAC Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C37H41N3O6S/c1-27-12-11-15-29(22-27)25-39(32(36(42)38-37(2,3)4)23-28-13-7-5-8-14-28)35(41)26-40(47(43,44)31-16-9-6-10-17-31)30-18-19-33-34(24-30)46-21-20-45-33/h5-19,22,24,32H,20-21,23,25-26H2,1-4H3,(H,38,42)
• InChIKey: LJJOSCGMTHQQGL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133147291) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is LJJOSCGMTHQQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O6S/c1-27-12-11-15-29(22-27)25-39(32(36(42)38-37(2,3)4)23-28-13-7-5-8-14-28)35(41)26-40(47(43,44)31-16-9-6-10-17-31)30-18-19-33-34(24-30)46-21-20-45-33/h5-19,22,24,32H,20-21,23,25-26H2,1-4H3,(H,38,42).

What are the key properties of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 655.82 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133147291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).