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

C14H18F3NO4S — CID 71246977

IUPAC2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-4-9-18(13(2,3)12(19)20)23(21,22)11-8-6-5-7-10(11)14(15,16)17/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeyBYKSRUDUXNAHHA-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.97
Rot. Bonds6

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

2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 71246977) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID71246977
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Name2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-4-9-18(13(2,3)12(19)20)23(21,22)11-8-6-5-7-10(11)14(15,16)17/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeyBYKSRUDUXNAHHA-UHFFFAOYSA-N
XLogP2.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.97
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]propanoic acid?
The IUPAC name of 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 71246977) is 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is CCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is BYKSRUDUXNAHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-4-9-18(13(2,3)12(19)20)23(21,22)11-8-6-5-7-10(11)14(15,16)17/h5-8H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
2-methyl-2-[propyl-[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 353.36 g/mol, XLogP of 2.97, 6 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]propanoic acid is sourced from PubChem (CID 71246977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).