N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide

C33H43F3N4O5S — CID 158211514

About N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide

N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide (PubChem CID 158211514) has the molecular formula C33H43F3N4O5S and a molecular weight of 664.79 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide
• PubChem CID: 158211514
• Molecular Formula: C33H43F3N4O5S
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.29
• IUPAC Name: N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide
• SMILES: CCC(=O)NC(C)(C)Cc1ccc(N)cc1.CCC(=O)NC(C)(C)Cc1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C20H23F3N2O4S.C13H20N2O/c1-4-18(26)24-19(2,3)13-14-5-7-15(8-6-14)25-30(27,28)17-11-9-16(10-12-17)29-20(21,22)23;1-4-12(16)15-13(2,3)9-10-5-7-11(14)8-6-10/h5-12,25H,4,13H2,1-3H3,(H,24,26);5-8H,4,9,14H2,1-3H3,(H,15,16)
• InChIKey: GCDFDZXIPAZFPC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 139.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide?

The IUPAC name of N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide (CID 158211514) is N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide.

What is the SMILES notation for N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide?

The canonical SMILES for N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide is CCC(=O)NC(C)(C)Cc1ccc(N)cc1.CCC(=O)NC(C)(C)Cc1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide?

The InChIKey is GCDFDZXIPAZFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4S.C13H20N2O/c1-4-18(26)24-19(2,3)13-14-5-7-15(8-6-14)25-30(27,28)17-11-9-16(10-12-17)29-20(21,22)23;1-4-12(16)15-13(2,3)9-10-5-7-11(14)8-6-10/h5-12,25H,4,13H2,1-3H3,(H,24,26);5-8H,4,9,14H2,1-3H3,(H,15,16).

What are the key properties of N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide?

N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide has a molecular weight of 664.79 g/mol, XLogP of 6.35, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-aminophenyl)-2-methylpropan-2-yl]propanamide;N-[2-methyl-1-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propan-2-yl]propanamide is sourced from PubChem (CID 158211514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).