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

C23H22ClN3O4S — CID 68531643

IUPAC6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(Cl)ccc54)CC3)cccc2c1
InChIInChI=1S/C23H22ClN3O4S/c1-15-11-16-3-2-4-21(22(16)25-13-15)32(29,30)26-9-7-19(8-10-26)27-20-6-5-18(24)12-17(20)14-31-23(27)28/h2-6,11-13,19H,7-10,14H2,1H3
InChIKeyJHLGXBPJXUTVFQ-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.51
Rot. Bonds3

About 6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68531643) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68531643
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(Cl)ccc54)CC3)cccc2c1
InChIInChI=1S/C23H22ClN3O4S/c1-15-11-16-3-2-4-21(22(16)25-13-15)32(29,30)26-9-7-19(8-10-26)27-20-6-5-18(24)12-17(20)14-31-23(27)28/h2-6,11-13,19H,7-10,14H2,1H3
InChIKeyJHLGXBPJXUTVFQ-UHFFFAOYSA-N
XLogP4.51
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68531643) is 6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cnc2c(S(=O)(=O)N3CCC(N4C(=O)OCc5cc(Cl)ccc54)CC3)cccc2c1.
What is the InChIKey of 6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is JHLGXBPJXUTVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-15-11-16-3-2-4-21(22(16)25-13-15)32(29,30)26-9-7-19(8-10-26)27-20-6-5-18(24)12-17(20)14-31-23(27)28/h2-6,11-13,19H,7-10,14H2,1H3.
What are the key properties of 6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 471.97 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68531643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).