2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid

C17H16F3NO4S — CID 59051476

IUPAC2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)14-6-8-15(9-7-14)26(24,25)21(12-16(22)23)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,22,23)
InChIKeyQGJUVJGXCLWMMH-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.02
Rot. Bonds7

About 2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid

2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid (PubChem CID 59051476) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
PubChem CID59051476
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)14-6-8-15(9-7-14)26(24,25)21(12-16(22)23)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,22,23)
InChIKeyQGJUVJGXCLWMMH-UHFFFAOYSA-N
XLogP3.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid (CID 59051476) is 2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid is O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is QGJUVJGXCLWMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c18-17(19,20)14-6-8-15(9-7-14)26(24,25)21(12-16(22)23)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,22,23).
What are the key properties of 2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?
2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 387.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 59051476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).