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

C36H44N4O4S — CID 68929384

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

3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide (PubChem CID 68929384) 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-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
• PubChem CID: 68929384
• Molecular Formula: C36H44N4O4S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.31
• IUPAC Name: 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
• SMILES: CC(C)CCNCc1ccc2c(c1)OCCC2NC(=O)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)c1ccccc1
• InChI: InChI=1S/C36H44N4O4S/c1-25(2)18-20-37-24-26-16-17-30-31(19-21-44-34(30)22-26)38-36(41)23-32(27-10-6-5-7-11-27)39-45(42,43)35-15-9-12-28-29(35)13-8-14-33(28)40(3)4/h5-17,22,25,31-32,37,39H,18-21,23-24H2,1-4H3,(H,38,41)
• InChIKey: FXSQCXWNINJGIZ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide (CID 68929384) is 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[(3-methylbutylamino)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-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The canonical SMILES for 3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide is CC(C)CCNCc1ccc2c(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-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide?

The InChIKey is FXSQCXWNINJGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O4S/c1-25(2)18-20-37-24-26-16-17-30-31(19-21-44-34(30)22-26)38-36(41)23-32(27-10-6-5-7-11-27)39-45(42,43)35-15-9-12-28-29(35)13-8-14-33(28)40(3)4/h5-17,22,25,31-32,37,39H,18-21,23-24H2,1-4H3,(H,38,41).

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

3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide has a molecular weight of 628.84 g/mol, XLogP of 6.09, 13 rotatable bonds, 3 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-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 68929384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).