2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide

C9H14F3N3O3S — CID 82715359

IUPAC2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NOCC(F)(F)F)nc1C
InChIInChI=1S/C9H14F3N3O3S/c1-3-4-15-5-8(13-7(15)2)19(16,17)14-18-6-9(10,11)12/h5,14H,3-4,6H2,1-2H3
InChIKeyPWUUOQKFEKABHZ-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.37
Rot. Bonds6

About 2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide

2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide (PubChem CID 82715359) has the molecular formula C9H14F3N3O3S and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide.

Molecular Properties

Compound Name2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide
PubChem CID82715359
Molecular FormulaC9H14F3N3O3S
Molecular Weight301.29 g/mol
Exact Mass301.07
IUPAC Name2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NOCC(F)(F)F)nc1C
InChIInChI=1S/C9H14F3N3O3S/c1-3-4-15-5-8(13-7(15)2)19(16,17)14-18-6-9(10,11)12/h5,14H,3-4,6H2,1-2H3
InChIKeyPWUUOQKFEKABHZ-UHFFFAOYSA-N
XLogP1.37
TPSA73.22 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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide?
The IUPAC name of 2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide (CID 82715359) is 2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide.
What is the SMILES notation for 2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide?
The canonical SMILES for 2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide is CCCn1cc(S(=O)(=O)NOCC(F)(F)F)nc1C.
What is the InChIKey of 2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide?
The InChIKey is PWUUOQKFEKABHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O3S/c1-3-4-15-5-8(13-7(15)2)19(16,17)14-18-6-9(10,11)12/h5,14H,3-4,6H2,1-2H3.
What are the key properties of 2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide?
2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide has a molecular weight of 301.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-N-(2,2,2-trifluoroethoxy)imidazole-4-sulfonamide is sourced from PubChem (CID 82715359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).