8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one

C19H23NO4S — CID 135013194

IUPAC8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
SMILESCC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1C(CO)C3=O
InChIInChI=1S/C19H23NO4S/c1-12-3-5-15(6-4-12)25(23,24)20-9-14-7-16-13(2)8-19(14,11-20)18(22)17(16)10-21/h3-6,8,14,16-17,21H,7,9-11H2,1-2H3
InChIKeyLXQDEUJHKFBEEB-UHFFFAOYSA-N
MW361.46 g/mol
LogP1.76
Rot. Bonds3

About 8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one

8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one (PubChem CID 135013194) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
PubChem CID135013194
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
SMILESCC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1C(CO)C3=O
InChIInChI=1S/C19H23NO4S/c1-12-3-5-15(6-4-12)25(23,24)20-9-14-7-16-13(2)8-19(14,11-20)18(22)17(16)10-21/h3-6,8,14,16-17,21H,7,9-11H2,1-2H3
InChIKeyLXQDEUJHKFBEEB-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8,11-dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 135013196
11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 74370953
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
CID 72743565
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The IUPAC name of 8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one (CID 135013194) is 8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one.
What is the SMILES notation for 8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The canonical SMILES for 8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one is CC1=CC23CN(S(=O)(=O)c4ccc(C)cc4)CC2CC1C(CO)C3=O.
What is the InChIKey of 8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
The InChIKey is LXQDEUJHKFBEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-12-3-5-15(6-4-12)25(23,24)20-9-14-7-16-13(2)8-19(14,11-20)18(22)17(16)10-21/h3-6,8,14,16-17,21H,7,9-11H2,1-2H3.
What are the key properties of 8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one?
8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one has a molecular weight of 361.46 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one is sourced from PubChem (CID 135013194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).