[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite

C20H21ClN2O5S — CID 142998730

IUPAC[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc(OCl)c2)CC1
InChIInChI=1S/C20H21ClN2O5S/c1-14-5-6-19-15(11-14)13-27-20(24)23(19)16-7-9-22(10-8-16)29(25,26)18-4-2-3-17(12-18)28-21/h2-6,11-12,16H,7-10,13H2,1H3
InChIKeyQEHXYECKTPPHDU-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.84
Rot. Bonds4

About [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite

[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite (PubChem CID 142998730) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite.

Molecular Properties

Compound Name[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
PubChem CID142998730
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc(OCl)c2)CC1
InChIInChI=1S/C20H21ClN2O5S/c1-14-5-6-19-15(11-14)13-27-20(24)23(19)16-7-9-22(10-8-16)29(25,26)18-4-2-3-17(12-18)28-21/h2-6,11-12,16H,7-10,13H2,1H3
InChIKeyQEHXYECKTPPHDU-UHFFFAOYSA-N
XLogP3.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 162580594
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 142998583
3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156763
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68527627
6-methyl-1-[1-(4-methylnaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525207
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
methyl 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoate
CID 58792761
6-chloro-1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 158327604
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528

Frequently Asked Questions

What is the IUPAC name of [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite?
The IUPAC name of [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite (CID 142998730) is [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite.
What is the SMILES notation for [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite?
The canonical SMILES for [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc(OCl)c2)CC1.
What is the InChIKey of [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite?
The InChIKey is QEHXYECKTPPHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-14-5-6-19-15(11-14)13-27-20(24)23(19)16-7-9-22(10-8-16)29(25,26)18-4-2-3-17(12-18)28-21/h2-6,11-12,16H,7-10,13H2,1H3.
What are the key properties of [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite?
[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite has a molecular weight of 436.92 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite is sourced from PubChem (CID 142998730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).