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

C33H44N4O7S — CID 513794

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

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]urea (PubChem CID 513794) has the molecular formula C33H44N4O7S and a molecular weight of 640.80 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-methoxyphenyl)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-methoxyphenyl)methyl]urea
• PubChem CID: 513794
• Molecular Formula: C33H44N4O7S
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.29
• IUPAC Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]urea
• SMILES: COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C33H44N4O7S/c1-24(2)19-37(45(40,41)30-14-10-27(34)11-15-30)28(22-38)6-4-5-17-35-33(39)36(20-25-7-12-29(42-3)13-8-25)21-26-9-16-31-32(18-26)44-23-43-31/h7-16,18,24,28,38H,4-6,17,19-23,34H2,1-3H3,(H,35,39)/t28-/m0/s1
• InChIKey: YLZXTYZKINQZLV-NDEPHWFRSA-N
• XLogP: 4.60
• TPSA: 143.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	4.60
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-[(4-methoxyphenyl)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-methoxyphenyl)methyl]urea (CID 513794) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]urea is COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)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-methoxyphenyl)methyl]urea?

The InChIKey is YLZXTYZKINQZLV-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H44N4O7S/c1-24(2)19-37(45(40,41)30-14-10-27(34)11-15-30)28(22-38)6-4-5-17-35-33(39)36(20-25-7-12-29(42-3)13-8-25)21-26-9-16-31-32(18-26)44-23-43-31/h7-16,18,24,28,38H,4-6,17,19-23,34H2,1-3H3,(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-methoxyphenyl)methyl]urea?

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]urea has a molecular weight of 640.80 g/mol, XLogP of 4.60, 16 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-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 513794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).