[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol

C14H19NO3S — CID 72743565

IUPAC[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CC3CC2CC3CO)cc1
InChIInChI=1S/C14H19NO3S/c1-10-2-4-14(5-3-10)19(17,18)15-8-11-6-13(15)7-12(11)9-16/h2-5,11-13,16H,6-9H2,1H3
InChIKeyTZYOEACWTMIFSZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.39
Rot. Bonds3

About [2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol

[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol (PubChem CID 72743565) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
PubChem CID72743565
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CC3CC2CC3CO)cc1
InChIInChI=1S/C14H19NO3S/c1-10-2-4-14(5-3-10)19(17,18)15-8-11-6-13(15)7-12(11)9-16/h2-5,11-13,16H,6-9H2,1H3
InChIKeyTZYOEACWTMIFSZ-UHFFFAOYSA-N
XLogP1.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-(4-methylphenyl)sulfonyl-4-pentyl-2-azabicyclo[3.2.1]octane
CID 134851500
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 124525352
[5-methyl-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 81219261
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol
CID 141152631
2-[(1S,4S)-5-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanamine
CID 24787188
5-ethyl-1-[(3S,5S)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine-2,4-dione
CID 10668286
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol?
The IUPAC name of [2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol (CID 72743565) is [2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol?
The canonical SMILES for [2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol is Cc1ccc(S(=O)(=O)N2CC3CC2CC3CO)cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol?
The InChIKey is TZYOEACWTMIFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-2-4-14(5-3-10)19(17,18)15-8-11-6-13(15)7-12(11)9-16/h2-5,11-13,16H,6-9H2,1H3.
What are the key properties of [2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol?
[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol has a molecular weight of 281.38 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]methanol is sourced from PubChem (CID 72743565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).