3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide

C36H44N4O4S — CID 68929378

About 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide

3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide (PubChem CID 68929378) has the molecular formula C36H44N4O4S and a molecular weight of 628.84 g/mol. Its IUPAC name is 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
• PubChem CID: 68929378
• Molecular Formula: C36H44N4O4S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.31
• IUPAC Name: 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
• SMILES: CC(C)CN(C)Cc1ccc2c(c1)OCCC2NC(=O)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)c1ccccc1
• InChI: InChI=1S/C36H44N4O4S/c1-25(2)23-40(5)24-26-17-18-30-31(19-20-44-34(30)21-26)37-36(41)22-32(27-11-7-6-8-12-27)38-45(42,43)35-16-10-13-28-29(35)14-9-15-33(28)39(3)4/h6-18,21,25,31-32,38H,19-20,22-24H2,1-5H3,(H,37,41)
• InChIKey: POMMGLNFRIFJBX-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The IUPAC name of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide (CID 68929378) is 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide.

What is the SMILES notation for 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The canonical SMILES for 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide is CC(C)CN(C)Cc1ccc2c(c1)OCCC2NC(=O)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)c1ccccc1.

What is the InChIKey of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The InChIKey is POMMGLNFRIFJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O4S/c1-25(2)23-40(5)24-26-17-18-30-31(19-20-44-34(30)21-26)37-36(41)22-32(27-11-7-6-8-12-27)38-45(42,43)35-16-10-13-28-29(35)14-9-15-33(28)39(3)4/h6-18,21,25,31-32,38H,19-20,22-24H2,1-5H3,(H,37,41).

What are the key properties of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide has a molecular weight of 628.84 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 68929378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).