6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C22H26N2O4S — CID 36562634

IUPAC6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CCC2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-16-2-4-17(5-3-16)6-7-18-10-12-24(13-11-18)29(26,27)19-8-9-21-20(14-19)23-22(25)15-28-21/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3,(H,23,25)
InChIKeyAJHHJNJKYWGMKP-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.36
Rot. Bonds5

About 6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 36562634) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID36562634
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CCC2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-16-2-4-17(5-3-16)6-7-18-10-12-24(13-11-18)29(26,27)19-8-9-21-20(14-19)23-22(25)15-28-21/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3,(H,23,25)
InChIKeyAJHHJNJKYWGMKP-UHFFFAOYSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158102171
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
CID 110789961
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 36562634) is 6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is Cc1ccc(CCC2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1.
What is the InChIKey of 6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is AJHHJNJKYWGMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16-2-4-17(5-3-16)6-7-18-10-12-24(13-11-18)29(26,27)19-8-9-21-20(14-19)23-22(25)15-28-21/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3,(H,23,25).
What are the key properties of 6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 414.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 36562634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).