N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide

C31H41FN4O4S — CID 513429

About N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide (PubChem CID 513429) has the molecular formula C31H41FN4O4S and a molecular weight of 584.76 g/mol. Its IUPAC name is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide.

Molecular Properties

• Compound Name: N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide
• PubChem CID: 513429
• Molecular Formula: C31H41FN4O4S
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.28
• IUPAC Name: N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide
• SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1F)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)29-17-15-26(33)16-18-29)28(23-37)13-8-9-19-34-31(38)22-35(27-11-4-3-5-12-27)21-25-10-6-7-14-30(25)32/h3-7,10-12,14-18,24,28,37H,8-9,13,19-23,33H2,1-2H3,(H,34,38)/t28-/m0/s1
• InChIKey: QIIKEDUNGZNOBB-NDEPHWFRSA-N
• XLogP: 4.41
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
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-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide?

The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide (CID 513429) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide.

What is the SMILES notation for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide?

The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide is CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1F)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide?

The InChIKey is QIIKEDUNGZNOBB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)29-17-15-26(33)16-18-29)28(23-37)13-8-9-19-34-31(38)22-35(27-11-4-3-5-12-27)21-25-10-6-7-14-30(25)32/h3-7,10-12,14-18,24,28,37H,8-9,13,19-23,33H2,1-2H3,(H,34,38)/t28-/m0/s1.

What are the key properties of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide?

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide has a molecular weight of 584.76 g/mol, XLogP of 4.41, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide is sourced from PubChem (CID 513429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).