6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one

C13H16N2O4S — CID 4172058

IUPAC6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCCCC3)cc2N1
InChIInChI=1S/C13H16N2O4S/c16-13-9-19-12-5-4-10(8-11(12)14-13)20(17,18)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,14,16)
InChIKeyPQICQXKRRWRJCM-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.19
Rot. Bonds2

About 6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one

6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 4172058) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID4172058
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCCCC3)cc2N1
InChIInChI=1S/C13H16N2O4S/c16-13-9-19-12-5-4-10(8-11(12)14-13)20(17,18)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,14,16)
InChIKeyPQICQXKRRWRJCM-UHFFFAOYSA-N
XLogP1.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Morpholine-4-sulfonyl)-2-phenoxyaniline
CID 3809457
N-benzyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916033
3-oxo-N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916035
N,7-dimethyl-3-oxo-N-phenyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 5295635
4-(2,3-dihydro-4H-1,4-benzoxazin-4-ylsulfonyl)phenyl methyl ether
CID 1473035
6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
CID 4916037
N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71455430
N-[5-[(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71457213
N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71459070
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-4-phenoxybutanamide
CID 3354639
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylphenoxy)acetamide
CID 3647605
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2-fluorophenoxy)acetate
CID 3875813

Frequently Asked Questions

What is the IUPAC name of 6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one (CID 4172058) is 6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3CCCCC3)cc2N1.
What is the InChIKey of 6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PQICQXKRRWRJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-13-9-19-12-5-4-10(8-11(12)14-13)20(17,18)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,14,16).
What are the key properties of 6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one?
6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 296.35 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 4172058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).