6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline

C20H20BrN3O3S — CID 22031870

IUPAC6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)c1ccc(OC2CCN(c3ncnc4ccc(Br)cc34)CC2)cc1
InChIInChI=1S/C20H20BrN3O3S/c1-28(25,26)17-5-3-15(4-6-17)27-16-8-10-24(11-9-16)20-18-12-14(21)2-7-19(18)22-13-23-20/h2-7,12-13,16H,8-11H2,1H3
InChIKeyCNWJTJVGTRCOGP-UHFFFAOYSA-N
MW462.37 g/mol
LogP3.84
Rot. Bonds4

About 6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline

6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline (PubChem CID 22031870) has the molecular formula C20H20BrN3O3S and a molecular weight of 462.37 g/mol. Its IUPAC name is 6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline.

Molecular Properties

Compound Name6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline
PubChem CID22031870
Molecular FormulaC20H20BrN3O3S
Molecular Weight462.37 g/mol
Exact Mass461.04
IUPAC Name6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline
SMILESCS(=O)(=O)c1ccc(OC2CCN(c3ncnc4ccc(Br)cc34)CC2)cc1
InChIInChI=1S/C20H20BrN3O3S/c1-28(25,26)17-5-3-15(4-6-17)27-16-8-10-24(11-9-16)20-18-12-14(21)2-7-19(18)22-13-23-20/h2-7,12-13,16H,8-11H2,1H3
InChIKeyCNWJTJVGTRCOGP-UHFFFAOYSA-N
XLogP3.84
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.84
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-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline?
The IUPAC name of 6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline (CID 22031870) is 6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline.
What is the SMILES notation for 6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline?
The canonical SMILES for 6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline is CS(=O)(=O)c1ccc(OC2CCN(c3ncnc4ccc(Br)cc34)CC2)cc1.
What is the InChIKey of 6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline?
The InChIKey is CNWJTJVGTRCOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3S/c1-28(25,26)17-5-3-15(4-6-17)27-16-8-10-24(11-9-16)20-18-12-14(21)2-7-19(18)22-13-23-20/h2-7,12-13,16H,8-11H2,1H3.
What are the key properties of 6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline?
6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline has a molecular weight of 462.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]quinazoline is sourced from PubChem (CID 22031870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).