6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C15H20N2O4S — CID 6624104

IUPAC6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCCC1C)OCC(=O)N2
InChIInChI=1S/C15H20N2O4S/c1-10-7-12-13(21-9-15(18)16-12)8-14(10)22(19,20)17-6-4-3-5-11(17)2/h7-8,11H,3-6,9H2,1-2H3,(H,16,18)
InChIKeyXQXNBSRTQKOMCR-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.89
Rot. Bonds2

About 6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 6624104) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID6624104
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCCC1C)OCC(=O)N2
InChIInChI=1S/C15H20N2O4S/c1-10-7-12-13(21-9-15(18)16-12)8-14(10)22(19,20)17-6-4-3-5-11(17)2/h7-8,11H,3-6,9H2,1-2H3,(H,16,18)
InChIKeyXQXNBSRTQKOMCR-UHFFFAOYSA-N
XLogP1.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 6624104) is 6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCCCC1C)OCC(=O)N2.
What is the InChIKey of 6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is XQXNBSRTQKOMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-10-7-12-13(21-9-15(18)16-12)8-14(10)22(19,20)17-6-4-3-5-11(17)2/h7-8,11H,3-6,9H2,1-2H3,(H,16,18).
What are the key properties of 6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 324.40 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 6624104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).