5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine

C20H21FN4O2S — CID 78901348

IUPAC5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(Nc3ncnc4cccc(F)c34)CC2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-14-5-7-16(8-6-14)28(26,27)25-11-9-15(10-12-25)24-20-19-17(21)3-2-4-18(19)22-13-23-20/h2-8,13,15H,9-12H2,1H3,(H,22,23,24)
InChIKeyWAUJUSSDGXSVRZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.34
Rot. Bonds4

About 5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine

5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine (PubChem CID 78901348) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
PubChem CID78901348
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(Nc3ncnc4cccc(F)c34)CC2)cc1
InChIInChI=1S/C20H21FN4O2S/c1-14-5-7-16(8-6-14)28(26,27)25-11-9-15(10-12-25)24-20-19-17(21)3-2-4-18(19)22-13-23-20/h2-8,13,15H,9-12H2,1H3,(H,22,23,24)
InChIKeyWAUJUSSDGXSVRZ-UHFFFAOYSA-N
XLogP3.34
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine (CID 78901348) is 5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine is Cc1ccc(S(=O)(=O)N2CCC(Nc3ncnc4cccc(F)c34)CC2)cc1.
What is the InChIKey of 5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine?
The InChIKey is WAUJUSSDGXSVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-14-5-7-16(8-6-14)28(26,27)25-11-9-15(10-12-25)24-20-19-17(21)3-2-4-18(19)22-13-23-20/h2-8,13,15H,9-12H2,1H3,(H,22,23,24).
What are the key properties of 5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine?
5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine has a molecular weight of 400.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 78901348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).