[2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate

C14H19NO6S — CID 134845297

IUPAC[2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate
SMILESCC(=O)OCC(CNS(=O)(=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C14H19NO6S/c1-10-4-6-14(7-5-10)22(18,19)15-8-13(21-12(3)17)9-20-11(2)16/h4-7,13,15H,8-9H2,1-3H3
InChIKeyCPTOXDCNDPEPPL-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.77
Rot. Bonds7

About [2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate

[2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate (PubChem CID 134845297) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is [2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate
PubChem CID134845297
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name[2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate
SMILESCC(=O)OCC(CNS(=O)(=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C14H19NO6S/c1-10-4-6-14(7-5-10)22(18,19)15-8-13(21-12(3)17)9-20-11(2)16/h4-7,13,15H,8-9H2,1-3H3
InChIKeyCPTOXDCNDPEPPL-UHFFFAOYSA-N
XLogP0.77
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate (CID 134845297) is [2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate is CC(=O)OCC(CNS(=O)(=O)c1ccc(C)cc1)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate?
The InChIKey is CPTOXDCNDPEPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-10-4-6-14(7-5-10)22(18,19)15-8-13(21-12(3)17)9-20-11(2)16/h4-7,13,15H,8-9H2,1-3H3.
What are the key properties of [2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate?
[2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate has a molecular weight of 329.37 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(4-methylphenyl)sulfonylamino]propyl] acetate is sourced from PubChem (CID 134845297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).