6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C18H20N4O4S — CID 55520060

IUPAC6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCN(Cc4ccccn4)CC3)cc2N1
InChIInChI=1S/C18H20N4O4S/c23-18-13-26-17-5-4-15(11-16(17)20-18)27(24,25)22-9-7-21(8-10-22)12-14-3-1-2-6-19-14/h1-6,11H,7-10,12-13H2,(H,20,23)
InChIKeyMXFVAAVZRCXPDX-UHFFFAOYSA-N
MW388.45 g/mol
LogP0.92
Rot. Bonds4

About 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 55520060) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID55520060
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCN(Cc4ccccn4)CC3)cc2N1
InChIInChI=1S/C18H20N4O4S/c23-18-13-26-17-5-4-15(11-16(17)20-18)27(24,25)22-9-7-21(8-10-22)12-14-3-1-2-6-19-14/h1-6,11H,7-10,12-13H2,(H,20,23)
InChIKeyMXFVAAVZRCXPDX-UHFFFAOYSA-N
XLogP0.92
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55447637
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 34103593
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46646959
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962934
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938

Frequently Asked Questions

What is the IUPAC name of 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 55520060) is 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3CCN(Cc4ccccn4)CC3)cc2N1.
What is the InChIKey of 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is MXFVAAVZRCXPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c23-18-13-26-17-5-4-15(11-16(17)20-18)27(24,25)22-9-7-21(8-10-22)12-14-3-1-2-6-19-14/h1-6,11H,7-10,12-13H2,(H,20,23).
What are the key properties of 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 388.45 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 55520060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).