methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate

C25H43NO5S — CID 18676574

IUPACmethyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)OC
InChIInChI=1S/C25H43NO5S/c1-4-6-8-9-10-11-12-13-14-15-16-24(25(27)30-3)31-23-19-17-22(18-20-23)26-32(28,29)21-7-5-2/h17-20,24,26H,4-16,21H2,1-3H3
InChIKeyFPFIGVYHWMQIBG-UHFFFAOYSA-N
MW469.69 g/mol
LogP6.46
Rot. Bonds19

About methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate

methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate (PubChem CID 18676574) has the molecular formula C25H43NO5S and a molecular weight of 469.69 g/mol. Its IUPAC name is methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate.

Molecular Properties

Compound Namemethyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate
PubChem CID18676574
Molecular FormulaC25H43NO5S
Molecular Weight469.69 g/mol
Exact Mass469.29
IUPAC Namemethyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)OC
InChIInChI=1S/C25H43NO5S/c1-4-6-8-9-10-11-12-13-14-15-16-24(25(27)30-3)31-23-19-17-22(18-20-23)26-32(28,29)21-7-5-2/h17-20,24,26H,4-16,21H2,1-3H3
InChIKeyFPFIGVYHWMQIBG-UHFFFAOYSA-N
XLogP6.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate?
The IUPAC name of methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate (CID 18676574) is methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate.
What is the SMILES notation for methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate?
The canonical SMILES for methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate is CCCCCCCCCCCCC(Oc1ccc(NS(=O)(=O)CCCC)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate?
The InChIKey is FPFIGVYHWMQIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO5S/c1-4-6-8-9-10-11-12-13-14-15-16-24(25(27)30-3)31-23-19-17-22(18-20-23)26-32(28,29)21-7-5-2/h17-20,24,26H,4-16,21H2,1-3H3.
What are the key properties of methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate?
methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate has a molecular weight of 469.69 g/mol, XLogP of 6.46, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(butylsulfonylamino)phenoxy]tetradecanoate is sourced from PubChem (CID 18676574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).