7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C15H20N2O4S — CID 126458848

IUPAC7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCCC1CCCCN1S(=O)(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C15H20N2O4S/c1-2-11-5-3-4-8-17(11)22(19,20)12-6-7-13-14(9-12)21-10-15(18)16-13/h6-7,9,11H,2-5,8,10H2,1H3,(H,16,18)
InChIKeyIBWMRMHFUREPDJ-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.97
Rot. Bonds3

About 7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 126458848) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID126458848
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCCC1CCCCN1S(=O)(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C15H20N2O4S/c1-2-11-5-3-4-8-17(11)22(19,20)12-6-7-13-14(9-12)21-10-15(18)16-13/h6-7,9,11H,2-5,8,10H2,1H3,(H,16,18)
InChIKeyIBWMRMHFUREPDJ-UHFFFAOYSA-N
XLogP1.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126460332
N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
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1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 43266562
4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 104688737
2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
CID 104690556
(2R)-2-ethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 7324167
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
(2S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 7177581
(2R)-N-cyclooctyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92870944

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 126458848) is 7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is IBWMRMHFUREPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-2-11-5-3-4-8-17(11)22(19,20)12-6-7-13-14(9-12)21-10-15(18)16-13/h6-7,9,11H,2-5,8,10H2,1H3,(H,16,18).
What are the key properties of 7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 324.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 126458848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).