methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate

C12H15F2NO5S — CID 61460208

IUPACmethyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO5S/c1-19-11(16)6-3-7-21(17,18)15-9-4-2-5-10(8-9)20-12(13)14/h2,4-5,8,12,15H,3,6-7H2,1H3
InChIKeyKVKRHOYLXMDWLX-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.98
Rot. Bonds8

About methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate

methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate (PubChem CID 61460208) has the molecular formula C12H15F2NO5S and a molecular weight of 323.32 g/mol. Its IUPAC name is methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate
PubChem CID61460208
Molecular FormulaC12H15F2NO5S
Molecular Weight323.32 g/mol
Exact Mass323.06
IUPAC Namemethyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO5S/c1-19-11(16)6-3-7-21(17,18)15-9-4-2-5-10(8-9)20-12(13)14/h2,4-5,8,12,15H,3,6-7H2,1H3
InChIKeyKVKRHOYLXMDWLX-UHFFFAOYSA-N
XLogP1.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357
methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
CID 61457458
methyl 4-[(3-formylphenyl)sulfamoyl]butanoate
CID 106913005
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
1-(difluoromethoxy)-3-(sulfamoylamino)benzene
CID 112573446
methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335
methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate
CID 114764729
methyl 4-[(3-carbamoyl-4-chlorophenyl)sulfamoyl]butanoate
CID 61460334
methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
CID 61460557

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate?
The IUPAC name of methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate (CID 61460208) is methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1cccc(OC(F)F)c1.
What is the InChIKey of methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate?
The InChIKey is KVKRHOYLXMDWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO5S/c1-19-11(16)6-3-7-21(17,18)15-9-4-2-5-10(8-9)20-12(13)14/h2,4-5,8,12,15H,3,6-7H2,1H3.
What are the key properties of methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate?
methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate has a molecular weight of 323.32 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate is sourced from PubChem (CID 61460208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).