2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide

C11H18F3N3O3S — CID 81337177

IUPAC2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide
SMILESCCCc1nc(S(N)(=O)=O)cn1CCCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O3S/c1-2-4-9-16-10(21(15,18)19)7-17(9)5-3-6-20-8-11(12,13)14/h7H,2-6,8H2,1H3,(H2,15,18,19)
InChIKeyXIIRGIDNNWUESH-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.45
Rot. Bonds8

About 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide

2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide (PubChem CID 81337177) has the molecular formula C11H18F3N3O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide
PubChem CID81337177
Molecular FormulaC11H18F3N3O3S
Molecular Weight329.34 g/mol
Exact Mass329.10
IUPAC Name2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide
SMILESCCCc1nc(S(N)(=O)=O)cn1CCCOCC(F)(F)F
InChIInChI=1S/C11H18F3N3O3S/c1-2-4-9-16-10(21(15,18)19)7-17(9)5-3-6-20-8-11(12,13)14/h7H,2-6,8H2,1H3,(H2,15,18,19)
InChIKeyXIIRGIDNNWUESH-UHFFFAOYSA-N
XLogP1.45
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide?
The IUPAC name of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide (CID 81337177) is 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide.
What is the SMILES notation for 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide?
The canonical SMILES for 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide is CCCc1nc(S(N)(=O)=O)cn1CCCOCC(F)(F)F.
What is the InChIKey of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide?
The InChIKey is XIIRGIDNNWUESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3S/c1-2-4-9-16-10(21(15,18)19)7-17(9)5-3-6-20-8-11(12,13)14/h7H,2-6,8H2,1H3,(H2,15,18,19).
What are the key properties of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide?
2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide has a molecular weight of 329.34 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide is sourced from PubChem (CID 81337177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).