1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C23H23N3O4S — CID 68530885

IUPAC1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cccc2c1
InChIInChI=1S/C23H23N3O4S/c1-16-13-17-6-4-8-21(22(17)24-14-16)31(28,29)25-11-9-19(10-12-25)26-20-7-3-2-5-18(20)15-30-23(26)27/h2-8,13-14,19H,9-12,15H2,1H3
InChIKeyPJCPZWWOQWGSCA-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.85
Rot. Bonds3

About 1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68530885) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68530885
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cccc2c1
InChIInChI=1S/C23H23N3O4S/c1-16-13-17-6-4-8-21(22(17)24-14-16)31(28,29)25-11-9-19(10-12-25)26-20-7-3-2-5-18(20)15-30-23(26)27/h2-8,13-14,19H,9-12,15H2,1H3
InChIKeyPJCPZWWOQWGSCA-UHFFFAOYSA-N
XLogP3.85
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68530885) is 1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cccc2c1.
What is the InChIKey of 1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is PJCPZWWOQWGSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-16-13-17-6-4-8-21(22(17)24-14-16)31(28,29)25-11-9-19(10-12-25)26-20-7-3-2-5-18(20)15-30-23(26)27/h2-8,13-14,19H,9-12,15H2,1H3.
What are the key properties of 1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 437.52 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68530885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).