3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea

C32H41FN4O6S — CID 513778

About 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea (PubChem CID 513778) has the molecular formula C32H41FN4O6S and a molecular weight of 628.77 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea
• PubChem CID: 513778
• Molecular Formula: C32H41FN4O6S
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.27
• IUPAC Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea
• SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C32H41FN4O6S/c1-23(2)18-37(44(40,41)29-13-11-27(34)12-14-29)28(21-38)5-3-4-16-35-32(39)36(19-24-6-9-26(33)10-7-24)20-25-8-15-30-31(17-25)43-22-42-30/h6-15,17,23,28,38H,3-5,16,18-22,34H2,1-2H3,(H,35,39)/t28-/m0/s1
• InChIKey: RTLPHHSSFSSEFA-NDEPHWFRSA-N
• XLogP: 4.73
• TPSA: 134.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	4.73
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 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea?

The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea (CID 513778) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea.

What is the SMILES notation for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea?

The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea is CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea?

The InChIKey is RTLPHHSSFSSEFA-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H41FN4O6S/c1-23(2)18-37(44(40,41)29-13-11-27(34)12-14-29)28(21-38)5-3-4-16-35-32(39)36(19-24-6-9-26(33)10-7-24)20-25-8-15-30-31(17-25)43-22-42-30/h6-15,17,23,28,38H,3-5,16,18-22,34H2,1-2H3,(H,35,39)/t28-/m0/s1.

What are the key properties of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea?

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 628.77 g/mol, XLogP of 4.73, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 513778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).