2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

C15H20F3NO4S — CID 71246644

IUPAC2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCCCN(C(C)(CC)C(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO4S/c1-4-10-19(14(3,5-2)13(20)21)24(22,23)12-9-7-6-8-11(12)15(16,17)18/h6-9H,4-5,10H2,1-3H3,(H,20,21)
InChIKeyTWGZAUJFPDMNCA-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.36
Rot. Bonds7

About 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 71246644) has the molecular formula C15H20F3NO4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID71246644
Molecular FormulaC15H20F3NO4S
Molecular Weight367.39 g/mol
Exact Mass367.11
IUPAC Name2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
SMILESCCCN(C(C)(CC)C(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO4S/c1-4-10-19(14(3,5-2)13(20)21)24(22,23)12-9-7-6-8-11(12)15(16,17)18/h6-9H,4-5,10H2,1-3H3,(H,20,21)
InChIKeyTWGZAUJFPDMNCA-UHFFFAOYSA-N
XLogP3.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid (CID 71246644) is 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is CCCN(C(C)(CC)C(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is TWGZAUJFPDMNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO4S/c1-4-10-19(14(3,5-2)13(20)21)24(22,23)12-9-7-6-8-11(12)15(16,17)18/h6-9H,4-5,10H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid?
2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 367.39 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 71246644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).