(4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid

C14H17F3N2O5S — CID 2046649

IUPAC(4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(CCC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O5S/c1-9(20)19-11-3-5-12(6-4-11)25(23,24)18-8-10(14(15,16)17)2-7-13(21)22/h3-6,10,18H,2,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyQRLTYMHMFJVYPV-UHFFFAOYSA-N
MW382.36 g/mol
LogP1.97
Rot. Bonds8

About (4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid

(4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid (PubChem CID 2046649) has the molecular formula C14H17F3N2O5S and a molecular weight of 382.36 g/mol. Its IUPAC name is (4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
PubChem CID2046649
Molecular FormulaC14H17F3N2O5S
Molecular Weight382.36 g/mol
Exact Mass382.08
IUPAC Name(4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(CCC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O5S/c1-9(20)19-11-3-5-12(6-4-11)25(23,24)18-8-10(14(15,16)17)2-7-13(21)22/h3-6,10,18H,2,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyQRLTYMHMFJVYPV-UHFFFAOYSA-N
XLogP1.97
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
The IUPAC name of (4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid (CID 2046649) is (4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for (4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
The canonical SMILES for (4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NCC(CCC(=O)O)C(F)(F)F)cc1.
What is the InChIKey of (4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
The InChIKey is QRLTYMHMFJVYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O5S/c1-9(20)19-11-3-5-12(6-4-11)25(23,24)18-8-10(14(15,16)17)2-7-13(21)22/h3-6,10,18H,2,7-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of (4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
(4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 382.36 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(4-acetamidophenyl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 2046649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).