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

C9H10F3NO4S2 — CID 79257905

IUPAC2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C9H10F3NO4S2/c1-6-2-3-8(18-6)19(16,17)13(4-7(14)15)5-9(10,11)12/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyLAEYCELRDPEQBM-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.69
Rot. Bonds5

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

2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257905) has the molecular formula C9H10F3NO4S2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257905
Molecular FormulaC9H10F3NO4S2
Molecular Weight317.31 g/mol
Exact Mass317.00
IUPAC Name2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)s1
InChIInChI=1S/C9H10F3NO4S2/c1-6-2-3-8(18-6)19(16,17)13(4-7(14)15)5-9(10,11)12/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyLAEYCELRDPEQBM-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257905) is 2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is LAEYCELRDPEQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO4S2/c1-6-2-3-8(18-6)19(16,17)13(4-7(14)15)5-9(10,11)12/h2-3H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 317.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).