[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid

C26H35N3O9S — CID 87654570

About [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid

[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid (PubChem CID 87654570) has the molecular formula C26H35N3O9S and a molecular weight of 565.65 g/mol. Its IUPAC name is [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid.

Molecular Properties

• Compound Name: [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid
• PubChem CID: 87654570
• Molecular Formula: C26H35N3O9S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.21
• IUPAC Name: [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid
• SMILES: CC(C)CN(CCC(Cc1ccc(OC(=O)NC(C)C)cc1)N(O)C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H35N3O9S/c1-17(2)15-28(39(34,35)22-9-10-23-24(14-22)37-16-36-23)12-11-20(29(33)26(31)32)13-19-5-7-21(8-6-19)38-25(30)27-18(3)4/h5-10,14,17-18,20,33H,11-13,15-16H2,1-4H3,(H,27,30)(H,31,32)
• InChIKey: IAYQZZNCTOKJGT-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 154.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid?

The IUPAC name of [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid (CID 87654570) is [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid.

What is the SMILES notation for [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid?

The canonical SMILES for [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid is CC(C)CN(CCC(Cc1ccc(OC(=O)NC(C)C)cc1)N(O)C(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid?

The InChIKey is IAYQZZNCTOKJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O9S/c1-17(2)15-28(39(34,35)22-9-10-23-24(14-22)37-16-36-23)12-11-20(29(33)26(31)32)13-19-5-7-21(8-6-19)38-25(30)27-18(3)4/h5-10,14,17-18,20,33H,11-13,15-16H2,1-4H3,(H,27,30)(H,31,32).

What are the key properties of [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid?

[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid has a molecular weight of 565.65 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-(propan-2-ylcarbamoyloxy)phenyl]butan-2-yl]-hydroxycarbamic acid is sourced from PubChem (CID 87654570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).