4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide

C19H17F4N3O2S — CID 25024839

IUPAC4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide
SMILESCc1ccc(C)c(Cn2cc(C(F)(F)F)nc2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C19H17F4N3O2S/c1-11-3-4-12(2)13(7-11)9-26-10-17(19(21,22)23)25-18(26)15-6-5-14(8-16(15)20)29(24,27)28/h3-8,10H,9H2,1-2H3,(H2,24,27,28)
InChIKeyHTNSWCLNZADSKH-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.02
Rot. Bonds4

About 4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide

4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide (PubChem CID 25024839) has the molecular formula C19H17F4N3O2S and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide
PubChem CID25024839
Molecular FormulaC19H17F4N3O2S
Molecular Weight427.42 g/mol
Exact Mass427.10
IUPAC Name4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide
SMILESCc1ccc(C)c(Cn2cc(C(F)(F)F)nc2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C19H17F4N3O2S/c1-11-3-4-12(2)13(7-11)9-26-10-17(19(21,22)23)25-18(26)15-6-5-14(8-16(15)20)29(24,27)28/h3-8,10H,9H2,1-2H3,(H2,24,27,28)
InChIKeyHTNSWCLNZADSKH-UHFFFAOYSA-N
XLogP4.02
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide (CID 25024839) is 4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide is Cc1ccc(C)c(Cn2cc(C(F)(F)F)nc2-c2ccc(S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide?
The InChIKey is HTNSWCLNZADSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2S/c1-11-3-4-12(2)13(7-11)9-26-10-17(19(21,22)23)25-18(26)15-6-5-14(8-16(15)20)29(24,27)28/h3-8,10H,9H2,1-2H3,(H2,24,27,28).
What are the key properties of 4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide?
4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide has a molecular weight of 427.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 25024839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).