1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

C22H21N3O4S — CID 11384694

IUPAC1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C22H21N3O4S/c26-22-25(19-8-2-1-5-17(19)15-29-22)18-10-13-24(14-11-18)30(27,28)20-9-3-6-16-7-4-12-23-21(16)20/h1-9,12,18H,10-11,13-15H2
InChIKeyRJGHKJBJOGXPNK-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.54
Rot. Bonds3

About 1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 11384694) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID11384694
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C22H21N3O4S/c26-22-25(19-8-2-1-5-17(19)15-29-22)18-10-13-24(14-11-18)30(27,28)20-9-3-6-16-7-4-12-23-21(16)20/h1-9,12,18H,10-11,13-15H2
InChIKeyRJGHKJBJOGXPNK-UHFFFAOYSA-N
XLogP3.54
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 11384694) is 1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of 1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is RJGHKJBJOGXPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c26-22-25(19-8-2-1-5-17(19)15-29-22)18-10-13-24(14-11-18)30(27,28)20-9-3-6-16-7-4-12-23-21(16)20/h1-9,12,18H,10-11,13-15H2.
What are the key properties of 1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one has a molecular weight of 423.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11384694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).