3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

C12H14F3NO4S — CID 60948432

IUPAC3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)N(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c13-12(14,15)9-16(8-10-4-2-1-3-5-10)21(19,20)7-6-11(17)18/h1-5H,6-9H2,(H,17,18)
InChIKeyHITLDPGMLMAUSU-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.86
Rot. Bonds7

About 3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid

3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (PubChem CID 60948432) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
PubChem CID60948432
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)N(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c13-12(14,15)9-16(8-10-4-2-1-3-5-10)21(19,20)7-6-11(17)18/h1-5H,6-9H2,(H,17,18)
InChIKeyHITLDPGMLMAUSU-UHFFFAOYSA-N
XLogP1.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl(propyl)sulfamoyl]propanoic acid
CID 43362028
3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60952154
4-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076
3-[benzyl(cyclopropyl)sulfamoyl]propanoic acid
CID 43578537
N-(2-aminoethyl)-N-benzyl-4,4,4-trifluorobutane-1-sulfonamide
CID 83048413
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
2-[2-pyridin-2-ylethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265465
N-benzyl-N-(trifluoromethylsulfonyl)sulfamoyl fluoride
CID 59403785
2-[benzyl-[benzyl(methyl)sulfamoyl]amino]acetic acid
CID 54326605
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127
3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid
CID 43588371
3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 43173105

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid (CID 60948432) is 3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is O=C(O)CCS(=O)(=O)N(Cc1ccccc1)CC(F)(F)F.
What is the InChIKey of 3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
The InChIKey is HITLDPGMLMAUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c13-12(14,15)9-16(8-10-4-2-1-3-5-10)21(19,20)7-6-11(17)18/h1-5H,6-9H2,(H,17,18).
What are the key properties of 3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid?
3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid has a molecular weight of 325.31 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 60948432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).