1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate

C22H45NO6S — CID 20685982

IUPAC1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CC)CCOCC(CO)NS(=O)(=O)CC
InChIInChI=1S/C22H45NO6S/c1-4-7-8-9-10-11-12-13-14-15-22(25)29-21(5-2)16-17-28-19-20(18-24)23-30(26,27)6-3/h20-21,23-24H,4-19H2,1-3H3
InChIKeyUYUQWDGHTXVGPE-UHFFFAOYSA-N
MW451.67 g/mol
LogP3.94
Rot. Bonds21

About 1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate

1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate (PubChem CID 20685982) has the molecular formula C22H45NO6S and a molecular weight of 451.67 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate
PubChem CID20685982
Molecular FormulaC22H45NO6S
Molecular Weight451.67 g/mol
Exact Mass451.30
IUPAC Name1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CC)CCOCC(CO)NS(=O)(=O)CC
InChIInChI=1S/C22H45NO6S/c1-4-7-8-9-10-11-12-13-14-15-22(25)29-21(5-2)16-17-28-19-20(18-24)23-30(26,27)6-3/h20-21,23-24H,4-19H2,1-3H3
InChIKeyUYUQWDGHTXVGPE-UHFFFAOYSA-N
XLogP3.94
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.67
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate?
The IUPAC name of 1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate (CID 20685982) is 1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate?
The canonical SMILES for 1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate is CCCCCCCCCCCC(=O)OC(CC)CCOCC(CO)NS(=O)(=O)CC.
What is the InChIKey of 1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate?
The InChIKey is UYUQWDGHTXVGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO6S/c1-4-7-8-9-10-11-12-13-14-15-22(25)29-21(5-2)16-17-28-19-20(18-24)23-30(26,27)6-3/h20-21,23-24H,4-19H2,1-3H3.
What are the key properties of 1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate?
1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate has a molecular weight of 451.67 g/mol, XLogP of 3.94, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)-3-hydroxypropoxy]pentan-3-yl dodecanoate is sourced from PubChem (CID 20685982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).