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

C12H14F3NO4S — CID 61460357

IUPACmethyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4S/c1-20-11(17)6-3-7-21(18,19)16-10-5-2-4-9(8-10)12(13,14)15/h2,4-5,8,16H,3,6-7H2,1H3
InChIKeyLQNCMBLMASCDDL-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.40
Rot. Bonds6

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

methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate (PubChem CID 61460357) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
PubChem CID61460357
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Namemethyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4S/c1-20-11(17)6-3-7-21(18,19)16-10-5-2-4-9(8-10)12(13,14)15/h2,4-5,8,16H,3,6-7H2,1H3
InChIKeyLQNCMBLMASCDDL-UHFFFAOYSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
CID 61457458
2-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 110423362
methyl 4-[(3-formylphenyl)sulfamoyl]butanoate
CID 106913005
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
1-bromo-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 83092690
methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate
CID 81198714
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate?
The IUPAC name of methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate (CID 61460357) is methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate?
The InChIKey is LQNCMBLMASCDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-20-11(17)6-3-7-21(18,19)16-10-5-2-4-9(8-10)12(13,14)15/h2,4-5,8,16H,3,6-7H2,1H3.
What are the key properties of methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate?
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate has a molecular weight of 325.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate is sourced from PubChem (CID 61460357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).