6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C20H22N2O4S — CID 110345025

IUPAC6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2N1
InChIInChI=1S/C20H22N2O4S/c23-20-14-26-19-7-6-17(13-18(19)21-20)27(24,25)22-10-8-16(9-11-22)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,21,23)
InChIKeyWCSMEUTWTMXNGU-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.66
Rot. Bonds4

About 6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 110345025) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID110345025
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2N1
InChIInChI=1S/C20H22N2O4S/c23-20-14-26-19-7-6-17(13-18(19)21-20)27(24,25)22-10-8-16(9-11-22)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,21,23)
InChIKeyWCSMEUTWTMXNGU-UHFFFAOYSA-N
XLogP2.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551370
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309
6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 36562634
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
N-(2-ethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548692
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935230
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
2-(4-benzylpiperidin-1-yl)-2-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 69100489
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 55520060

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 110345025) is 6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2N1.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WCSMEUTWTMXNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-20-14-26-19-7-6-17(13-18(19)21-20)27(24,25)22-10-8-16(9-11-22)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,21,23).
What are the key properties of 6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 386.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110345025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).