6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline

C19H18BrFN4O2S — CID 22031574

IUPAC6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline
SMILESCS(=O)(=O)c1ccc(F)c(N2CCN(c3ncnc4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C19H18BrFN4O2S/c1-28(26,27)14-3-4-16(21)18(11-14)24-6-8-25(9-7-24)19-15-10-13(20)2-5-17(15)22-12-23-19/h2-5,10-12H,6-9H2,1H3
InChIKeyDFUNTPOGKUTHME-UHFFFAOYSA-N
MW465.35 g/mol
LogP3.26
Rot. Bonds3

About 6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline

6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline (PubChem CID 22031574) has the molecular formula C19H18BrFN4O2S and a molecular weight of 465.35 g/mol. Its IUPAC name is 6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline.

Molecular Properties

Compound Name6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline
PubChem CID22031574
Molecular FormulaC19H18BrFN4O2S
Molecular Weight465.35 g/mol
Exact Mass464.03
IUPAC Name6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline
SMILESCS(=O)(=O)c1ccc(F)c(N2CCN(c3ncnc4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C19H18BrFN4O2S/c1-28(26,27)14-3-4-16(21)18(11-14)24-6-8-25(9-7-24)19-15-10-13(20)2-5-17(15)22-12-23-19/h2-5,10-12H,6-9H2,1H3
InChIKeyDFUNTPOGKUTHME-UHFFFAOYSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline?
The IUPAC name of 6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline (CID 22031574) is 6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline.
What is the SMILES notation for 6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline?
The canonical SMILES for 6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline is CS(=O)(=O)c1ccc(F)c(N2CCN(c3ncnc4ccc(Br)cc34)CC2)c1.
What is the InChIKey of 6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline?
The InChIKey is DFUNTPOGKUTHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O2S/c1-28(26,27)14-3-4-16(21)18(11-14)24-6-8-25(9-7-24)19-15-10-13(20)2-5-17(15)22-12-23-19/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline?
6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline has a molecular weight of 465.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline is sourced from PubChem (CID 22031574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).