3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide

C31H39N3O5S — CID 68928466

About 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide

3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide (PubChem CID 68928466) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
• PubChem CID: 68928466
• Molecular Formula: C31H39N3O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.26
• IUPAC Name: 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)NC(CC(=O)NC2CCOc3cc(CN(C)CC(C)C)ccc32)c2ccccc2)cc1
• InChI: InChI=1S/C31H39N3O5S/c1-22(2)20-34(3)21-23-10-15-27-28(16-17-39-30(27)18-23)32-31(35)19-29(24-8-6-5-7-9-24)33-40(36,37)26-13-11-25(38-4)12-14-26/h5-15,18,22,28-29,33H,16-17,19-21H2,1-4H3,(H,32,35)
• InChIKey: UEIWXJWPNCOWCC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The IUPAC name of 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide (CID 68928466) is 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide.

What is the SMILES notation for 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The canonical SMILES for 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide is COc1ccc(S(=O)(=O)NC(CC(=O)NC2CCOc3cc(CN(C)CC(C)C)ccc32)c2ccccc2)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The InChIKey is UEIWXJWPNCOWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-22(2)20-34(3)21-23-10-15-27-28(16-17-39-30(27)18-23)32-31(35)19-29(24-8-6-5-7-9-24)33-40(36,37)26-13-11-25(38-4)12-14-26/h5-15,18,22,28-29,33H,16-17,19-21H2,1-4H3,(H,32,35).

What are the key properties of 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide has a molecular weight of 565.74 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 68928466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).