6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C13H16N2O5S — CID 107225159

IUPAC6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCC[C@H](O)C3)cc2N1
InChIInChI=1S/C13H16N2O5S/c16-9-2-1-5-15(7-9)21(18,19)10-3-4-12-11(6-10)14-13(17)8-20-12/h3-4,6,9,16H,1-2,5,7-8H2,(H,14,17)/t9-/m0/s1
InChIKeyZPSPQEHQJRRRAF-VIFPVBQESA-N
MW312.35 g/mol
LogP0.16
Rot. Bonds2

About 6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 107225159) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID107225159
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCC[C@H](O)C3)cc2N1
InChIInChI=1S/C13H16N2O5S/c16-9-2-1-5-15(7-9)21(18,19)10-3-4-12-11(6-10)14-13(17)8-20-12/h3-4,6,9,16H,1-2,5,7-8H2,(H,14,17)/t9-/m0/s1
InChIKeyZPSPQEHQJRRRAF-VIFPVBQESA-N
XLogP0.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92870844
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92870749
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
N-(furan-2-ylmethyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329256
N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329309
(3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 93043344
N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329298
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
(3R)-N-ethyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92870758

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 107225159) is 6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3CCC[C@H](O)C3)cc2N1.
What is the InChIKey of 6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZPSPQEHQJRRRAF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-9-2-1-5-15(7-9)21(18,19)10-3-4-12-11(6-10)14-13(17)8-20-12/h3-4,6,9,16H,1-2,5,7-8H2,(H,14,17)/t9-/m0/s1.
What are the key properties of 6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 312.35 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107225159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).