1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C20H22N2O6S2 — CID 68531792

IUPAC1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C20H22N2O6S2/c1-29(24,25)18-8-4-5-9-19(18)30(26,27)21-12-10-16(11-13-21)22-17-7-3-2-6-15(17)14-28-20(22)23/h2-9,16H,10-14H2,1H3
InChIKeyNNYNOVDXTQHOHD-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.40
Rot. Bonds4

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

1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68531792) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68531792
Molecular FormulaC20H22N2O6S2
Molecular Weight450.54 g/mol
Exact Mass450.09
IUPAC Name1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C20H22N2O6S2/c1-29(24,25)18-8-4-5-9-19(18)30(26,27)21-12-10-16(11-13-21)22-17-7-3-2-6-15(17)14-28-20(22)23/h2-9,16H,10-14H2,1H3
InChIKeyNNYNOVDXTQHOHD-UHFFFAOYSA-N
XLogP2.40
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68526294
1-[1-(4-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68529352
6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 68531292
1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 89125976
1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68531327
1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792862
1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68530885
1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792794
1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68529557
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 142998131
1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 89174918

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68531792) is 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is NNYNOVDXTQHOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c1-29(24,25)18-8-4-5-9-19(18)30(26,27)21-12-10-16(11-13-21)22-17-7-3-2-6-15(17)14-28-20(22)23/h2-9,16H,10-14H2,1H3.
What are the key properties of 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 450.54 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68531792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).