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

C17H13BrF3N3O3S — CID 10600662

IUPAC4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Br
InChIInChI=1S/C17H13BrF3N3O3S/c1-27-14-7-2-10(8-13(14)18)16-23-15(17(19,20)21)9-24(16)11-3-5-12(6-4-11)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
InChIKeyJCWJHMWNMPFPCO-UHFFFAOYSA-N
MW476.27 g/mol
LogP3.98
Rot. Bonds4

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

4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide (PubChem CID 10600662) has the molecular formula C17H13BrF3N3O3S and a molecular weight of 476.27 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
PubChem CID10600662
Molecular FormulaC17H13BrF3N3O3S
Molecular Weight476.27 g/mol
Exact Mass474.98
IUPAC Name4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Br
InChIInChI=1S/C17H13BrF3N3O3S/c1-27-14-7-2-10(8-13(14)18)16-23-15(17(19,20)21)9-24(16)11-3-5-12(6-4-11)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
InChIKeyJCWJHMWNMPFPCO-UHFFFAOYSA-N
XLogP3.98
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide (CID 10600662) is 4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide is COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Br.
What is the InChIKey of 4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide?
The InChIKey is JCWJHMWNMPFPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N3O3S/c1-27-14-7-2-10(8-13(14)18)16-23-15(17(19,20)21)9-24(16)11-3-5-12(6-4-11)28(22,25)26/h2-9H,1H3,(H2,22,25,26).
What are the key properties of 4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide?
4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide has a molecular weight of 476.27 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-methoxyphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10600662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).