1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one

C22H24F2N2O4S — CID 162580594

IUPAC1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc(C(C)(F)F)c2)CC1
InChIInChI=1S/C22H24F2N2O4S/c1-15-6-7-20-16(12-15)14-30-21(27)26(20)18-8-10-25(11-9-18)31(28,29)19-5-3-4-17(13-19)22(2,23)24/h3-7,12-13,18H,8-11,14H2,1-2H3
InChIKeyWFUIZQLQJLMVMB-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.42
Rot. Bonds4

About 1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one

1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 162580594) has the molecular formula C22H24F2N2O4S and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
PubChem CID162580594
Molecular FormulaC22H24F2N2O4S
Molecular Weight450.51 g/mol
Exact Mass450.14
IUPAC Name1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc(C(C)(F)F)c2)CC1
InChIInChI=1S/C22H24F2N2O4S/c1-15-6-7-20-16(12-15)14-30-21(27)26(20)18-8-10-25(11-9-18)31(28,29)19-5-3-4-17(13-19)22(2,23)24/h3-7,12-13,18H,8-11,14H2,1-2H3
InChIKeyWFUIZQLQJLMVMB-UHFFFAOYSA-N
XLogP4.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
CID 142998730
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68527627
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
6-methyl-1-[1-(4-methylnaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525207
3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156763
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 142998583
1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792794
methyl 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoate
CID 58792761
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 1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (CID 162580594) is 1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cccc(C(C)(F)F)c2)CC1.
What is the InChIKey of 1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is WFUIZQLQJLMVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4S/c1-15-6-7-20-16(12-15)14-30-21(27)26(20)18-8-10-25(11-9-18)31(28,29)19-5-3-4-17(13-19)22(2,23)24/h3-7,12-13,18H,8-11,14H2,1-2H3.
What are the key properties of 1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 450.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 162580594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).