methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate

C9H17F2NO5S — CID 107478984

IUPACmethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H17F2NO5S/c1-17-9(14)3-2-6-18(15,16)12(4-5-13)7-8(10)11/h8,13H,2-7H2,1H3
InChIKeyLKQMQMVCUBPBAY-UHFFFAOYSA-N
MW289.30 g/mol
LogP-0.17
Rot. Bonds9

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

methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate (PubChem CID 107478984) has the molecular formula C9H17F2NO5S and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate
PubChem CID107478984
Molecular FormulaC9H17F2NO5S
Molecular Weight289.30 g/mol
Exact Mass289.08
IUPAC Namemethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H17F2NO5S/c1-17-9(14)3-2-6-18(15,16)12(4-5-13)7-8(10)11/h8,13H,2-7H2,1H3
InChIKeyLKQMQMVCUBPBAY-UHFFFAOYSA-N
XLogP-0.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate
CID 61460350
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107480963
methyl 3-[butyl(2-hydroxyethyl)sulfamoyl]propanoate
CID 54951714
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-propan-2-yloxyethanesulfonamide
CID 107483600
methyl 4-[bis(2-cyanoethyl)sulfamoyl]butanoate
CID 61460452
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]butanoate
CID 107198654
methyl 4-[methyl(3-methylbutyl)sulfamoyl]butanoate
CID 55150539
methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate
CID 54992633
methyl 4-[butan-2-yl(methyl)sulfamoyl]butanoate
CID 55139195
2-[(2-amino-2-oxoethyl)-(4-methoxy-4-oxobutyl)sulfonylamino]acetic acid
CID 107435713
methyl 4-[1-(dimethylamino)propan-2-yl-ethylsulfamoyl]butanoate
CID 103187968
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-phenylethanesulfonamide
CID 107483491

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate (CID 107478984) is methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(CCO)CC(F)F.
What is the InChIKey of methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate?
The InChIKey is LKQMQMVCUBPBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO5S/c1-17-9(14)3-2-6-18(15,16)12(4-5-13)7-8(10)11/h8,13H,2-7H2,1H3.
What are the key properties of methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate?
methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate has a molecular weight of 289.30 g/mol, XLogP of -0.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]butanoate is sourced from PubChem (CID 107478984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).