3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide

C34H45N3O4S — CID 68934588

About 3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide

3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide (PubChem CID 68934588) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
• PubChem CID: 68934588
• Molecular Formula: C34H45N3O4S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.31
• IUPAC Name: 3-[(4-tert-butylphenyl)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)c1ccc(C(C)(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C34H45N3O4S/c1-24(2)17-19-35-23-25-11-16-29-30(18-20-41-32(29)21-25)36-33(38)22-31(26-9-7-6-8-10-26)37-42(39,40)28-14-12-27(13-15-28)34(3,4)5/h6-16,21,24,30-31,35,37H,17-20,22-23H2,1-5H3,(H,36,38)
• InChIKey: IEROECPMVDBJMI-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide (CID 68934588) is 3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide.

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

The canonical SMILES for 3-[(4-tert-butylphenyl)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)c1ccc(C(C)(C)C)cc1)c1ccccc1.

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

The InChIKey is IEROECPMVDBJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-24(2)17-19-35-23-25-11-16-29-30(18-20-41-32(29)21-25)36-33(38)22-31(26-9-7-6-8-10-26)37-42(39,40)28-14-12-27(13-15-28)34(3,4)5/h6-16,21,24,30-31,35,37H,17-20,22-23H2,1-5H3,(H,36,38).

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

3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide has a molecular weight of 591.82 g/mol, XLogP of 6.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 68934588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).