2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H12F3NO4S2 — CID 79258976

IUPAC2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c(C)s1
InChIInChI=1S/C10H12F3NO4S2/c1-6-3-8(7(2)19-6)20(17,18)14(4-9(15)16)5-10(11,12)13/h3H,4-5H2,1-2H3,(H,15,16)
InChIKeySXAWVQWTGINFGG-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.00
Rot. Bonds5

About 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258976) has the molecular formula C10H12F3NO4S2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258976
Molecular FormulaC10H12F3NO4S2
Molecular Weight331.34 g/mol
Exact Mass331.02
IUPAC Name2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c(C)s1
InChIInChI=1S/C10H12F3NO4S2/c1-6-3-8(7(2)19-6)20(17,18)14(4-9(15)16)5-10(11,12)13/h3H,4-5H2,1-2H3,(H,15,16)
InChIKeySXAWVQWTGINFGG-UHFFFAOYSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258976) is 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1cc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c(C)s1.
What is the InChIKey of 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is SXAWVQWTGINFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4S2/c1-6-3-8(7(2)19-6)20(17,18)14(4-9(15)16)5-10(11,12)13/h3H,4-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 331.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).