1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C22H26N2O6S — CID 11464995

IUPAC1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cccc(C)c43)CC2)c1
InChIInChI=1S/C22H26N2O6S/c1-15-5-4-6-16-14-30-22(25)24(21(15)16)17-9-11-23(12-10-17)31(26,27)20-13-18(28-2)7-8-19(20)29-3/h4-8,13,17H,9-12,14H2,1-3H3
InChIKeyVCZNWSVEHSSSBT-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.32
Rot. Bonds5

About 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 11464995) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID11464995
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cccc(C)c43)CC2)c1
InChIInChI=1S/C22H26N2O6S/c1-15-5-4-6-16-14-30-22(25)24(21(15)16)17-9-11-23(12-10-17)31(26,27)20-13-18(28-2)7-8-19(20)29-3/h4-8,13,17H,9-12,14H2,1-3H3
InChIKeyVCZNWSVEHSSSBT-UHFFFAOYSA-N
XLogP3.32
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 11464995) is 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is COc1ccc(OC)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cccc(C)c43)CC2)c1.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is VCZNWSVEHSSSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-15-5-4-6-16-14-30-22(25)24(21(15)16)17-9-11-23(12-10-17)31(26,27)20-13-18(28-2)7-8-19(20)29-3/h4-8,13,17H,9-12,14H2,1-3H3.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 446.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11464995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).