4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline

C17H12BrF3N2O2S2 — CID 24577930

IUPAC4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline
SMILESO=S(=O)(CCSc1nc(C(F)(F)F)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrF3N2O2S2/c18-11-5-7-12(8-6-11)27(24,25)10-9-26-15-13-3-1-2-4-14(13)22-16(23-15)17(19,20)21/h1-8H,9-10H2
InChIKeyOYUNEZZZKAPBHO-UHFFFAOYSA-N
MW477.33 g/mol
LogP4.98
Rot. Bonds5

About 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline

4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline (PubChem CID 24577930) has the molecular formula C17H12BrF3N2O2S2 and a molecular weight of 477.33 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline
PubChem CID24577930
Molecular FormulaC17H12BrF3N2O2S2
Molecular Weight477.33 g/mol
Exact Mass475.95
IUPAC Name4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline
SMILESO=S(=O)(CCSc1nc(C(F)(F)F)nc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrF3N2O2S2/c18-11-5-7-12(8-6-11)27(24,25)10-9-26-15-13-3-1-2-4-14(13)22-16(23-15)17(19,20)21/h1-8H,9-10H2
InChIKeyOYUNEZZZKAPBHO-UHFFFAOYSA-N
XLogP4.98
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline (CID 24577930) is 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline is O=S(=O)(CCSc1nc(C(F)(F)F)nc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline?
The InChIKey is OYUNEZZZKAPBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2S2/c18-11-5-7-12(8-6-11)27(24,25)10-9-26-15-13-3-1-2-4-14(13)22-16(23-15)17(19,20)21/h1-8H,9-10H2.
What are the key properties of 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline?
4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline has a molecular weight of 477.33 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)sulfonylethylsulfanyl]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 24577930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).