6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C16H22N2O5S — CID 46962903

IUPAC6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)N3CCCC(CO)C3)cc2NC1=O
InChIInChI=1S/C16H22N2O5S/c1-16(2)15(20)17-13-8-12(5-6-14(13)23-16)24(21,22)18-7-3-4-11(9-18)10-19/h5-6,8,11,19H,3-4,7,9-10H2,1-2H3,(H,17,20)
InChIKeyPGPZKSLDAKMXLM-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.19
Rot. Bonds3

About 6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 46962903) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID46962903
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)N3CCCC(CO)C3)cc2NC1=O
InChIInChI=1S/C16H22N2O5S/c1-16(2)15(20)17-13-8-12(5-6-14(13)23-16)24(21,22)18-7-3-4-11(9-18)10-19/h5-6,8,11,19H,3-4,7,9-10H2,1-2H3,(H,17,20)
InChIKeyPGPZKSLDAKMXLM-UHFFFAOYSA-N
XLogP1.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine
CID 82098784
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920062
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128
3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 110311408
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,4-dihydroquinazolin-2-one
CID 71529422
[1-[(6-chloro-3-pyridinyl)sulfonyl]piperidin-3-yl]methanol
CID 43590367
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004

Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 46962903) is 6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(S(=O)(=O)N3CCCC(CO)C3)cc2NC1=O.
What is the InChIKey of 6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PGPZKSLDAKMXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2)15(20)17-13-8-12(5-6-14(13)23-16)24(21,22)18-7-3-4-11(9-18)10-19/h5-6,8,11,19H,3-4,7,9-10H2,1-2H3,(H,17,20).
What are the key properties of 6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 354.43 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46962903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).