2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H12F3NO4S2 — CID 79792042

IUPAC2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1cc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)c(C)s1
InChIInChI=1S/C10H12F3NO4S2/c1-5-4-7(6(2)19-5)20(17,18)14-9(3,8(15)16)10(11,12)13/h4,14H,1-3H3,(H,15,16)
InChIKeyYHBOGQXRECRPKW-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.05
Rot. Bonds4

About 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79792042) has the molecular formula C10H12F3NO4S2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79792042
Molecular FormulaC10H12F3NO4S2
Molecular Weight331.34 g/mol
Exact Mass331.02
IUPAC Name2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1cc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)c(C)s1
InChIInChI=1S/C10H12F3NO4S2/c1-5-4-7(6(2)19-5)20(17,18)14-9(3,8(15)16)10(11,12)13/h4,14H,1-3H3,(H,15,16)
InChIKeyYHBOGQXRECRPKW-UHFFFAOYSA-N
XLogP2.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79792042) is 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1cc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)c(C)s1.
What is the InChIKey of 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is YHBOGQXRECRPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4S2/c1-5-4-7(6(2)19-5)20(17,18)14-9(3,8(15)16)10(11,12)13/h4,14H,1-3H3,(H,15,16).
What are the key properties of 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 331.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79792042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).