2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C12H13F3N2O3S — CID 832681

IUPAC2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)11(18)16-9-3-5-10(6-4-9)21(19,20)17-7-1-2-8-17/h3-6H,1-2,7-8H2,(H,16,18)
InChIKeyNQTNMOAJGQXBRO-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.97
Rot. Bonds3

About 2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 832681) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID832681
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)11(18)16-9-3-5-10(6-4-9)21(19,20)17-7-1-2-8-17/h3-6H,1-2,7-8H2,(H,16,18)
InChIKeyNQTNMOAJGQXBRO-UHFFFAOYSA-N
XLogP1.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 832681) is 2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is NQTNMOAJGQXBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)11(18)16-9-3-5-10(6-4-9)21(19,20)17-7-1-2-8-17/h3-6H,1-2,7-8H2,(H,16,18).
What are the key properties of 2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 322.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 832681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).