1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide

C12H16F3N3O2S — CID 71851193

IUPAC1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide
SMILESC#CCN(CC(F)(F)F)S(=O)(=O)c1cn(C(C)CC)cn1
InChIInChI=1S/C12H16F3N3O2S/c1-4-6-18(8-12(13,14)15)21(19,20)11-7-17(9-16-11)10(3)5-2/h1,7,9-10H,5-6,8H2,2-3H3
InChIKeyNQNDZKPPHAYOOQ-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.04
Rot. Bonds6

About 1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide

1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide (PubChem CID 71851193) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide
PubChem CID71851193
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide
SMILESC#CCN(CC(F)(F)F)S(=O)(=O)c1cn(C(C)CC)cn1
InChIInChI=1S/C12H16F3N3O2S/c1-4-6-18(8-12(13,14)15)21(19,20)11-7-17(9-16-11)10(3)5-2/h1,7,9-10H,5-6,8H2,2-3H3
InChIKeyNQNDZKPPHAYOOQ-UHFFFAOYSA-N
XLogP2.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole-4-sulfonamide, 1-(1-methylethyl)-
CID 71757215
N,N,1-trimethyl-1H-imidazole-4-sulfonamide
CID 47002931
1-butan-2-yl-N,N-dimethylimidazole-4-sulfonamide
CID 71969893
1-(propan-2-yl)-1H-imidazole-4-sulfonyl chloride
CID 54595262
1-(2,2,2-trifluoroethyl)-1H-imidazole-4-sulfonyl chloride
CID 64145707
1H-Imidazole-4-sulfonamide, 1-(2-methylpropyl)-
CID 75356295
1-(2,2,2-trifluoroethyl)-1H-imidazole-4-sulfonamide
CID 81339886
1-(2-methylpropyl)-1H-imidazole-4-sulfonyl fluoride
CID 165865056
N-[3-(methylamino)propyl]-1-propan-2-ylimidazole-4-sulfonamide
CID 84598067
1-((1,2-dimethyl-1H-imidazol-4-yl)sulfonyl)-4-((3,3,3-trifluoropropyl)sulfonyl)-1,4-diazepane
CID 92112876
1-(2,2-Difluoroethyl)imidazole-4-sulfonyl chloride
CID 64144281
1-Butyl-3-methylimidazol-3-ium;1,1,2-trifluoroethanesulfonate
CID 90373260

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide?
The IUPAC name of 1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide (CID 71851193) is 1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide.
What is the SMILES notation for 1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide?
The canonical SMILES for 1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide is C#CCN(CC(F)(F)F)S(=O)(=O)c1cn(C(C)CC)cn1.
What is the InChIKey of 1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide?
The InChIKey is NQNDZKPPHAYOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-4-6-18(8-12(13,14)15)21(19,20)11-7-17(9-16-11)10(3)5-2/h1,7,9-10H,5-6,8H2,2-3H3.
What are the key properties of 1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide?
1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide has a molecular weight of 323.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)imidazole-4-sulfonamide is sourced from PubChem (CID 71851193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).