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

C30H40N4O6S2 — CID 513786

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

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 513786) has the molecular formula C30H40N4O6S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea
• PubChem CID: 513786
• Molecular Formula: C30H40N4O6S2
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.24
• IUPAC Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea
• SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C30H40N4O6S2/c1-22(2)17-34(42(37,38)27-11-9-24(31)10-12-27)25(20-35)6-3-4-14-32-30(36)33(19-26-7-5-15-41-26)18-23-8-13-28-29(16-23)40-21-39-28/h5,7-13,15-16,22,25,35H,3-4,6,14,17-21,31H2,1-2H3,(H,32,36)/t25-/m0/s1
• InChIKey: MSBYYCSXZCEAQC-VWLOTQADSA-N
• XLogP: 4.65
• TPSA: 134.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(thiophen-2-ylmethyl)urea?

The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea (CID 513786) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)urea?

The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea is CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)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-(thiophen-2-ylmethyl)urea?

The InChIKey is MSBYYCSXZCEAQC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H40N4O6S2/c1-22(2)17-34(42(37,38)27-11-9-24(31)10-12-27)25(20-35)6-3-4-14-32-30(36)33(19-26-7-5-15-41-26)18-23-8-13-28-29(16-23)40-21-39-28/h5,7-13,15-16,22,25,35H,3-4,6,14,17-21,31H2,1-2H3,(H,32,36)/t25-/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-(thiophen-2-ylmethyl)urea?

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 616.81 g/mol, XLogP of 4.65, 15 rotatable bonds, 3 hydrogen bond donors, and 8 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-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 513786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).