N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide

C34H47N5O5S — CID 18009054

About N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide

N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide (PubChem CID 18009054) has the molecular formula C34H47N5O5S and a molecular weight of 637.85 g/mol. Its IUPAC name is N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide.

Molecular Properties

• Compound Name: N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
• PubChem CID: 18009054
• Molecular Formula: C34H47N5O5S
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.33
• IUPAC Name: N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
• SMILES: CC(C)CN(C(CO)CCCCNC(=O)C(NC(=O)N(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C34H47N5O5S/c1-25(2)23-39(45(43,44)30-20-18-28(35)19-21-30)29(24-40)17-11-12-22-36-33(41)32(37-34(42)38(3)4)31(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-16,18-21,25,29,31-32,40H,11-12,17,22-24,35H2,1-4H3,(H,36,41)(H,37,42)
• InChIKey: JTCZQHYELLIGKN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide?

The IUPAC name of N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide (CID 18009054) is N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide.

What is the SMILES notation for N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide?

The canonical SMILES for N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide is CC(C)CN(C(CO)CCCCNC(=O)C(NC(=O)N(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide?

The InChIKey is JTCZQHYELLIGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O5S/c1-25(2)23-39(45(43,44)30-20-18-28(35)19-21-30)29(24-40)17-11-12-22-36-33(41)32(37-34(42)38(3)4)31(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-16,18-21,25,29,31-32,40H,11-12,17,22-24,35H2,1-4H3,(H,36,41)(H,37,42).

What are the key properties of N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide?

N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide has a molecular weight of 637.85 g/mol, XLogP of 4.03, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide is sourced from PubChem (CID 18009054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).