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

C9H14F3N3O3S — CID 81339990

IUPAC2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide
SMILESCc1nc(S(N)(=O)=O)cn1CCCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O3S/c1-7-14-8(19(13,16)17)5-15(7)3-2-4-18-6-9(10,11)12/h5H,2-4,6H2,1H3,(H2,13,16,17)
InChIKeyOJPSNBOSKHIORS-UHFFFAOYSA-N
MW301.29 g/mol
LogP0.81
Rot. Bonds6

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

2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide (PubChem CID 81339990) has the molecular formula C9H14F3N3O3S and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide
PubChem CID81339990
Molecular FormulaC9H14F3N3O3S
Molecular Weight301.29 g/mol
Exact Mass301.07
IUPAC Name2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide
SMILESCc1nc(S(N)(=O)=O)cn1CCCOCC(F)(F)F
InChIInChI=1S/C9H14F3N3O3S/c1-7-14-8(19(13,16)17)5-15(7)3-2-4-18-6-9(10,11)12/h5H,2-4,6H2,1H3,(H2,13,16,17)
InChIKeyOJPSNBOSKHIORS-UHFFFAOYSA-N
XLogP0.81
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.81
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-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide?
The IUPAC name of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide (CID 81339990) is 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide.
What is the SMILES notation for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide?
The canonical SMILES for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide is Cc1nc(S(N)(=O)=O)cn1CCCOCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide?
The InChIKey is OJPSNBOSKHIORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O3S/c1-7-14-8(19(13,16)17)5-15(7)3-2-4-18-6-9(10,11)12/h5H,2-4,6H2,1H3,(H2,13,16,17).
What are the key properties of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide?
2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide has a molecular weight of 301.29 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-sulfonamide is sourced from PubChem (CID 81339990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).