methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate

C12H20F3NO4S — CID 61460259

IUPACmethyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CC(F)(F)F)C(C)C1CC1
InChIInChI=1S/C12H20F3NO4S/c1-9(10-5-6-10)16(8-12(13,14)15)21(18,19)7-3-4-11(17)20-2/h9-10H,3-8H2,1-2H3
InChIKeyIGJPGCWYIIXUEY-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.93
Rot. Bonds8

About methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate

methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (PubChem CID 61460259) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
PubChem CID61460259
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Namemethyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(CC(F)(F)F)C(C)C1CC1
InChIInChI=1S/C12H20F3NO4S/c1-9(10-5-6-10)16(8-12(13,14)15)21(18,19)7-3-4-11(17)20-2/h9-10H,3-8H2,1-2H3
InChIKeyIGJPGCWYIIXUEY-UHFFFAOYSA-N
XLogP1.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 55011178
4-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60950661
3-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60950822
2-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60950823
2-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61457876
Methyl 4-[butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460174
Methyl 4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460309
Methyl 4-[propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460345
Methyl 4-[pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460433
Methyl 4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate
CID 61460738
Methyl 4-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbutanoate
CID 65534243
ethyl 3-[cyclopropyl-[[(1R,2R)-2-(difluoromethyl)cyclopropyl]methylsulfonyl]amino]propanoate
CID 136588974

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate (CID 61460259) is methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(CC(F)(F)F)C(C)C1CC1.
What is the InChIKey of methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
The InChIKey is IGJPGCWYIIXUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-9(10-5-6-10)16(8-12(13,14)15)21(18,19)7-3-4-11(17)20-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate?
methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate has a molecular weight of 331.36 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).