2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide

C12H20F3N3O2S — CID 138046947

IUPAC2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide
SMILESCCC(CC(F)(F)F)CS(=O)(=O)NC(C)c1ccn(C)n1
InChIInChI=1S/C12H20F3N3O2S/c1-4-10(7-12(13,14)15)8-21(19,20)17-9(2)11-5-6-18(3)16-11/h5-6,9-10,17H,4,7-8H2,1-3H3
InChIKeyZLLURNYWWXKISG-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.38
Rot. Bonds7

About 2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide

2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide (PubChem CID 138046947) has the molecular formula C12H20F3N3O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide
PubChem CID138046947
Molecular FormulaC12H20F3N3O2S
Molecular Weight327.37 g/mol
Exact Mass327.12
IUPAC Name2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide
SMILESCCC(CC(F)(F)F)CS(=O)(=O)NC(C)c1ccn(C)n1
InChIInChI=1S/C12H20F3N3O2S/c1-4-10(7-12(13,14)15)8-21(19,20)17-9(2)11-5-6-18(3)16-11/h5-6,9-10,17H,4,7-8H2,1-3H3
InChIKeyZLLURNYWWXKISG-UHFFFAOYSA-N
XLogP2.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of 2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide (CID 138046947) is 2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide is CCC(CC(F)(F)F)CS(=O)(=O)NC(C)c1ccn(C)n1.
What is the InChIKey of 2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide?
The InChIKey is ZLLURNYWWXKISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2S/c1-4-10(7-12(13,14)15)8-21(19,20)17-9(2)11-5-6-18(3)16-11/h5-6,9-10,17H,4,7-8H2,1-3H3.
What are the key properties of 2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide?
2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide has a molecular weight of 327.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,4,4-trifluoro-N-[1-(1-methylpyrazol-3-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 138046947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).