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

C26H26N2O4S — CID 68527237

IUPAC8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3ccccc3-c3ccccc3)CC1)C(=O)OC2
InChIInChI=1S/C26H26N2O4S/c1-19-8-7-11-21-18-32-26(29)28(25(19)21)22-14-16-27(17-15-22)33(30,31)24-13-6-5-12-23(24)20-9-3-2-4-10-20/h2-13,22H,14-18H2,1H3
InChIKeyPBEPIUUWJSHQOM-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.97
Rot. Bonds4

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

8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68527237) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68527237
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3ccccc3-c3ccccc3)CC1)C(=O)OC2
InChIInChI=1S/C26H26N2O4S/c1-19-8-7-11-21-18-32-26(29)28(25(19)21)22-14-16-27(17-15-22)33(30,31)24-13-6-5-12-23(24)20-9-3-2-4-10-20/h2-13,22H,14-18H2,1H3
InChIKeyPBEPIUUWJSHQOM-UHFFFAOYSA-N
XLogP4.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68527237) is 8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3ccccc3-c3ccccc3)CC1)C(=O)OC2.
What is the InChIKey of 8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is PBEPIUUWJSHQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-19-8-7-11-21-18-32-26(29)28(25(19)21)22-14-16-27(17-15-22)33(30,31)24-13-6-5-12-23(24)20-9-3-2-4-10-20/h2-13,22H,14-18H2,1H3.
What are the key properties of 8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 462.57 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68527237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).