ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate

C22H22FN3O5S — CID 50828251

IUPACethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(n3cnc4ccc(F)cc4c3=O)CC2)cc1
InChIInChI=1S/C22H22FN3O5S/c1-2-31-22(28)15-3-6-18(7-4-15)32(29,30)25-11-9-17(10-12-25)26-14-24-20-8-5-16(23)13-19(20)21(26)27/h3-8,13-14,17H,2,9-12H2,1H3
InChIKeyRPBSZCABJVTYIF-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate

ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 50828251) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate
PubChem CID50828251
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Nameethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(n3cnc4ccc(F)cc4c3=O)CC2)cc1
InChIInChI=1S/C22H22FN3O5S/c1-2-31-22(28)15-3-6-18(7-4-15)32(29,30)25-11-9-17(10-12-25)26-14-24-20-8-5-16(23)13-19(20)21(26)27/h3-8,13-14,17H,2,9-12H2,1H3
InChIKeyRPBSZCABJVTYIF-UHFFFAOYSA-N
XLogP2.74
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate (CID 50828251) is ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(n3cnc4ccc(F)cc4c3=O)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is RPBSZCABJVTYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-2-31-22(28)15-3-6-18(7-4-15)32(29,30)25-11-9-17(10-12-25)26-14-24-20-8-5-16(23)13-19(20)21(26)27/h3-8,13-14,17H,2,9-12H2,1H3.
What are the key properties of ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 459.50 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(6-fluoro-4-oxoquinazolin-3-yl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 50828251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).