[4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate

C25H33N3O9S — CID 142033913

About [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate

[4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate (PubChem CID 142033913) has the molecular formula C25H33N3O9S and a molecular weight of 551.62 g/mol. Its IUPAC name is [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate
• PubChem CID: 142033913
• Molecular Formula: C25H33N3O9S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.19
• IUPAC Name: [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate
• SMILES: CC(C)CN(OC(=O)NC(Cc1ccc(OC(=O)N(C)C)cc1)C(C)O)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H33N3O9S/c1-16(2)14-28(38(32,33)20-10-11-22-23(13-20)35-15-34-22)37-24(30)26-21(17(3)29)12-18-6-8-19(9-7-18)36-25(31)27(4)5/h6-11,13,16-17,21,29H,12,14-15H2,1-5H3,(H,26,30)
• InChIKey: BVAQHYFUQKTMJD-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate?

The IUPAC name of [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate (CID 142033913) is [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate.

What is the SMILES notation for [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate?

The canonical SMILES for [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate is CC(C)CN(OC(=O)NC(Cc1ccc(OC(=O)N(C)C)cc1)C(C)O)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate?

The InChIKey is BVAQHYFUQKTMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O9S/c1-16(2)14-28(38(32,33)20-10-11-22-23(13-20)35-15-34-22)37-24(30)26-21(17(3)29)12-18-6-8-19(9-7-18)36-25(31)27(4)5/h6-11,13,16-17,21,29H,12,14-15H2,1-5H3,(H,26,30).

What are the key properties of [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate?

[4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 551.62 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]oxycarbonylamino]-3-hydroxybutyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 142033913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).