2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C8H8F3N3O6S — CID 79265479

IUPAC2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H8F3N3O6S/c9-8(10,11)3-14(2-5(15)16)21(19,20)4-1-12-7(18)13-6(4)17/h1H,2-3H2,(H,15,16)(H2,12,13,17,18)
InChIKeyXPXLZVLCXIPINP-UHFFFAOYSA-N
MW331.23 g/mol
LogP-1.30
Rot. Bonds5

About 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265479) has the molecular formula C8H8F3N3O6S and a molecular weight of 331.23 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265479
Molecular FormulaC8H8F3N3O6S
Molecular Weight331.23 g/mol
Exact Mass331.01
IUPAC Name2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H8F3N3O6S/c9-8(10,11)3-14(2-5(15)16)21(19,20)4-1-12-7(18)13-6(4)17/h1H,2-3H2,(H,15,16)(H2,12,13,17,18)
InChIKeyXPXLZVLCXIPINP-UHFFFAOYSA-N
XLogP-1.30
TPSA140.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265479) is 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XPXLZVLCXIPINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O6S/c9-8(10,11)3-14(2-5(15)16)21(19,20)4-1-12-7(18)13-6(4)17/h1H,2-3H2,(H,15,16)(H2,12,13,17,18).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 331.23 g/mol, XLogP of -1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).