2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate

C25H33NO7S — CID 11237203

IUPAC2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate
SMILESCN(CCCc1cc2c(cc1-c1ccccc1CCOS(C)(=O)=O)OCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO7S/c1-25(2,3)33-24(27)26(4)13-8-10-19-15-22-23(31-17-30-22)16-21(19)20-11-7-6-9-18(20)12-14-32-34(5,28)29/h6-7,9,11,15-16H,8,10,12-14,17H2,1-5H3
InChIKeyWYAIGFMMHYOMGJ-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.40
Rot. Bonds9

About 2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate

2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate (PubChem CID 11237203) has the molecular formula C25H33NO7S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate
PubChem CID11237203
Molecular FormulaC25H33NO7S
Molecular Weight491.61 g/mol
Exact Mass491.20
IUPAC Name2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate
SMILESCN(CCCc1cc2c(cc1-c1ccccc1CCOS(C)(=O)=O)OCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO7S/c1-25(2,3)33-24(27)26(4)13-8-10-19-15-22-23(31-17-30-22)16-21(19)20-11-7-6-9-18(20)12-14-32-34(5,28)29/h6-7,9,11,15-16H,8,10,12-14,17H2,1-5H3
InChIKeyWYAIGFMMHYOMGJ-UHFFFAOYSA-N
XLogP4.40
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate (CID 11237203) is 2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate is CN(CCCc1cc2c(cc1-c1ccccc1CCOS(C)(=O)=O)OCO2)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate?
The InChIKey is WYAIGFMMHYOMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7S/c1-25(2,3)33-24(27)26(4)13-8-10-19-15-22-23(31-17-30-22)16-21(19)20-11-7-6-9-18(20)12-14-32-34(5,28)29/h6-7,9,11,15-16H,8,10,12-14,17H2,1-5H3.
What are the key properties of 2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate?
2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate has a molecular weight of 491.61 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-1,3-benzodioxol-5-yl]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 11237203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).