3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide

C17H14F3N3O4S2 — CID 18673561

IUPAC3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H14F3N3O4S2/c1-28(24,25)13-7-5-12(6-8-13)23-10-15(17(18,19)20)22-16(23)11-3-2-4-14(9-11)29(21,26)27/h2-10H,1H3,(H2,21,26,27)
InChIKeyREOYUHOBMGSZBB-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.61
Rot. Bonds4

About 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide

3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide (PubChem CID 18673561) has the molecular formula C17H14F3N3O4S2 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide
PubChem CID18673561
Molecular FormulaC17H14F3N3O4S2
Molecular Weight445.44 g/mol
Exact Mass445.04
IUPAC Name3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C17H14F3N3O4S2/c1-28(24,25)13-7-5-12(6-8-13)23-10-15(17(18,19)20)22-16(23)11-3-2-4-14(9-11)29(21,26)27/h2-10H,1H3,(H2,21,26,27)
InChIKeyREOYUHOBMGSZBB-UHFFFAOYSA-N
XLogP2.61
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide (CID 18673561) is 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide is CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide?
The InChIKey is REOYUHOBMGSZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S2/c1-28(24,25)13-7-5-12(6-8-13)23-10-15(17(18,19)20)22-16(23)11-3-2-4-14(9-11)29(21,26)27/h2-10H,1H3,(H2,21,26,27).
What are the key properties of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide?
3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide has a molecular weight of 445.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 18673561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).