2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H12F3NO4S2 — CID 79258727

IUPAC2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C10H12F3NO4S2/c1-2-7-3-4-9(19-7)20(17,18)14(5-8(15)16)6-10(11,12)13/h3-4H,2,5-6H2,1H3,(H,15,16)
InChIKeyJRHAZULZBFOCTD-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.95
Rot. Bonds6

About 2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258727) has the molecular formula C10H12F3NO4S2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258727
Molecular FormulaC10H12F3NO4S2
Molecular Weight331.34 g/mol
Exact Mass331.02
IUPAC Name2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C10H12F3NO4S2/c1-2-7-3-4-9(19-7)20(17,18)14(5-8(15)16)6-10(11,12)13/h3-4H,2,5-6H2,1H3,(H,15,16)
InChIKeyJRHAZULZBFOCTD-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258727) is 2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JRHAZULZBFOCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4S2/c1-2-7-3-4-9(19-7)20(17,18)14(5-8(15)16)6-10(11,12)13/h3-4H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 331.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).