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

C32H44N4O5S — CID 508698

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

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide (PubChem CID 508698) has the molecular formula C32H44N4O5S and a molecular weight of 596.79 g/mol. Its IUPAC name is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide.

Molecular Properties

• Compound Name: N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide
• PubChem CID: 508698
• Molecular Formula: C32H44N4O5S
• Molecular Weight: 596.79 g/mol
• Exact Mass: 596.30
• IUPAC Name: N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide
• SMILES: COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C32H44N4O5S/c1-25(2)21-36(42(39,40)31-18-14-27(33)15-19-31)29(24-37)11-7-8-20-34-32(38)23-35(28-9-5-4-6-10-28)22-26-12-16-30(41-3)17-13-26/h4-6,9-10,12-19,25,29,37H,7-8,11,20-24,33H2,1-3H3,(H,34,38)/t29-/m0/s1
• InChIKey: PWTBXIFCEAJMHS-LJAQVGFWSA-N
• XLogP: 4.28
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.79
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(4-methoxyphenyl)methyl]anilino]acetamide?

The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide (CID 508698) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide.

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

The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide is COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)cc1.

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

The InChIKey is PWTBXIFCEAJMHS-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H44N4O5S/c1-25(2)21-36(42(39,40)31-18-14-27(33)15-19-31)29(24-37)11-7-8-20-34-32(38)23-35(28-9-5-4-6-10-28)22-26-12-16-30(41-3)17-13-26/h4-6,9-10,12-19,25,29,37H,7-8,11,20-24,33H2,1-3H3,(H,34,38)/t29-/m0/s1.

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

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(4-methoxyphenyl)methyl]anilino]acetamide has a molecular weight of 596.79 g/mol, XLogP of 4.28, 17 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(4-methoxyphenyl)methyl]anilino]acetamide is sourced from PubChem (CID 508698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).