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

C20H22N2O7S2 — CID 69028241

IUPACmethyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate
SMILESCOC(=O)Oc1sccc1S(=O)(=O)N1CCC(N2C(=O)OCc3cc(C)ccc32)CC1
InChIInChI=1S/C20H22N2O7S2/c1-13-3-4-16-14(11-13)12-28-19(23)22(16)15-5-8-21(9-6-15)31(25,26)17-7-10-30-18(17)29-20(24)27-2/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3
InChIKeyNFQVELLTMUZUOR-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.51
Rot. Bonds4

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

methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate (PubChem CID 69028241) has the molecular formula C20H22N2O7S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate
PubChem CID69028241
Molecular FormulaC20H22N2O7S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC Namemethyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate
SMILESCOC(=O)Oc1sccc1S(=O)(=O)N1CCC(N2C(=O)OCc3cc(C)ccc32)CC1
InChIInChI=1S/C20H22N2O7S2/c1-13-3-4-16-14(11-13)12-28-19(23)22(16)15-5-8-21(9-6-15)31(25,26)17-7-10-30-18(17)29-20(24)27-2/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3
InChIKeyNFQVELLTMUZUOR-UHFFFAOYSA-N
XLogP3.51
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate 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-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
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
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
6-methyl-1-[1-(4-methylnaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525207
1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 162580594
1-[1-[(E)-1-methoxybut-2-en-2-yl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 142998722
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-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68527627
1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68529407

Frequently Asked Questions

What is the IUPAC name of methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate?
The IUPAC name of methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate (CID 69028241) is methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate.
What is the SMILES notation for methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate?
The canonical SMILES for methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate is COC(=O)Oc1sccc1S(=O)(=O)N1CCC(N2C(=O)OCc3cc(C)ccc32)CC1.
What is the InChIKey of methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate?
The InChIKey is NFQVELLTMUZUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S2/c1-13-3-4-16-14(11-13)12-28-19(23)22(16)15-5-8-21(9-6-15)31(25,26)17-7-10-30-18(17)29-20(24)27-2/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3.
What are the key properties of methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate?
methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate has a molecular weight of 466.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate is sourced from PubChem (CID 69028241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).