1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one

C19H26N2O5S — CID 142998722

IUPAC1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESC/C=C(\COC)S(=O)(=O)N1CCC(N2C(=O)OCc3cc(C)ccc32)CC1
InChIInChI=1S/C19H26N2O5S/c1-4-17(13-25-3)27(23,24)20-9-7-16(8-10-20)21-18-6-5-14(2)11-15(18)12-26-19(21)22/h4-6,11,16H,7-10,12-13H2,1-3H3/b17-4+
InChIKeyVTAWVKOTXMDMIQ-HAVNEIBRSA-N
MW394.49 g/mol
LogP2.80
Rot. Bonds5

About 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one

1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 142998722) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
PubChem CID142998722
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESC/C=C(\COC)S(=O)(=O)N1CCC(N2C(=O)OCc3cc(C)ccc32)CC1
InChIInChI=1S/C19H26N2O5S/c1-4-17(13-25-3)27(23,24)20-9-7-16(8-10-20)21-18-6-5-14(2)11-15(18)12-26-19(21)22/h4-6,11,16H,7-10,12-13H2,1-3H3/b17-4+
InChIKeyVTAWVKOTXMDMIQ-HAVNEIBRSA-N
XLogP2.80
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

methyl 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoate
CID 58792761
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
methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate
CID 69028241
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
CID 142998730
6-methyl-1-[1-(4-methylnaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525207
6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792849
1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 142998583
1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68529407
1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 162580594
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68527627

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (CID 142998722) is 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is C/C=C(\COC)S(=O)(=O)N1CCC(N2C(=O)OCc3cc(C)ccc32)CC1.
What is the InChIKey of 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is VTAWVKOTXMDMIQ-HAVNEIBRSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-4-17(13-25-3)27(23,24)20-9-7-16(8-10-20)21-18-6-5-14(2)11-15(18)12-26-19(21)22/h4-6,11,16H,7-10,12-13H2,1-3H3/b17-4+.
What are the key properties of 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 394.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 142998722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).