7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one

C16H20N2O5S — CID 126459857

IUPAC7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)CCC(=O)N3CCCCC3)ccc2N1
InChIInChI=1S/C16H20N2O5S/c19-15-11-23-14-10-12(4-5-13(14)17-15)24(21,22)9-6-16(20)18-7-2-1-3-8-18/h4-5,10H,1-3,6-9,11H2,(H,17,19)
InChIKeyBQWMYVXPPUPSLV-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.19
Rot. Bonds4

About 7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one

7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 126459857) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID126459857
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)CCC(=O)N3CCCCC3)ccc2N1
InChIInChI=1S/C16H20N2O5S/c19-15-11-23-14-10-12(4-5-13(14)17-15)24(21,22)9-6-16(20)18-7-2-1-3-8-18/h4-5,10H,1-3,6-9,11H2,(H,17,19)
InChIKeyBQWMYVXPPUPSLV-UHFFFAOYSA-N
XLogP1.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551370
6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551389
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
N-(2-methylcyclohexyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457750
6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 126458836
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 110344918
6-chloro-7-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551500
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-propan-2-ylphenyl)propanamide
CID 126459378
N-(2-ethylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126458893
N-(3-chloro-4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 126457865

Frequently Asked Questions

What is the IUPAC name of 7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 126459857) is 7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2cc(S(=O)(=O)CCC(=O)N3CCCCC3)ccc2N1.
What is the InChIKey of 7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BQWMYVXPPUPSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c19-15-11-23-14-10-12(4-5-13(14)17-15)24(21,22)9-6-16(20)18-7-2-1-3-8-18/h4-5,10H,1-3,6-9,11H2,(H,17,19).
What are the key properties of 7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one?
7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 352.41 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 126459857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).