2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene

C11H14F3N3O2S2 — CID 114812155

IUPAC2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene
SMILESCN(Cc1csc(C#CCN)c1)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C11H14F3N3O2S2/c1-17(21(18,19)16-8-11(12,13)14)6-9-5-10(20-7-9)3-2-4-15/h5,7,16H,4,6,8,15H2,1H3
InChIKeyBTWZOHPERLJIJS-UHFFFAOYSA-N
MW341.38 g/mol
LogP0.89
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene

2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene (PubChem CID 114812155) has the molecular formula C11H14F3N3O2S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene
PubChem CID114812155
Molecular FormulaC11H14F3N3O2S2
Molecular Weight341.38 g/mol
Exact Mass341.05
IUPAC Name2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene
SMILESCN(Cc1csc(C#CCN)c1)S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C11H14F3N3O2S2/c1-17(21(18,19)16-8-11(12,13)14)6-9-5-10(20-7-9)3-2-4-15/h5,7,16H,4,6,8,15H2,1H3
InChIKeyBTWZOHPERLJIJS-UHFFFAOYSA-N
XLogP0.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene (CID 114812155) is 2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene is CN(Cc1csc(C#CCN)c1)S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene?
The InChIKey is BTWZOHPERLJIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S2/c1-17(21(18,19)16-8-11(12,13)14)6-9-5-10(20-7-9)3-2-4-15/h5,7,16H,4,6,8,15H2,1H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene?
2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene has a molecular weight of 341.38 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene is sourced from PubChem (CID 114812155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).