methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate

C13H27NO5S — CID 61460350

IUPACmethyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate
SMILESCCCCCCN(CCO)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C13H27NO5S/c1-3-4-5-6-9-14(10-11-15)20(17,18)12-7-8-13(16)19-2/h15H,3-12H2,1-2H3
InChIKeyMGSHMVDKEITJPF-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.14
Rot. Bonds12

About methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate

methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate (PubChem CID 61460350) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate
PubChem CID61460350
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Namemethyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate
SMILESCCCCCCN(CCO)S(=O)(=O)CCCC(=O)OC
InChIInChI=1S/C13H27NO5S/c1-3-4-5-6-9-14(10-11-15)20(17,18)12-7-8-13(16)19-2/h15H,3-12H2,1-2H3
InChIKeyMGSHMVDKEITJPF-UHFFFAOYSA-N
XLogP1.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.14
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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Related Compounds

methyl 3-[butyl(2-hydroxyethyl)sulfamoyl]propanoate
CID 54951714
methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate
CID 107478984
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]butanoate
CID 107198654
N,N-dioctyldodecane-1-sulfonamide
CID 15510197
methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate
CID 61460452
methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate
CID 130236666
methyl 4-(dihexylamino)butanoate
CID 142540666
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate
CID 54992633

Frequently Asked Questions

What is the IUPAC name of methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate (CID 61460350) is methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate is CCCCCCN(CCO)S(=O)(=O)CCCC(=O)OC.
What is the InChIKey of methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate?
The InChIKey is MGSHMVDKEITJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO5S/c1-3-4-5-6-9-14(10-11-15)20(17,18)12-7-8-13(16)19-2/h15H,3-12H2,1-2H3.
What are the key properties of methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate?
methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate has a molecular weight of 309.43 g/mol, XLogP of 1.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).