(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one

C14H17NO3S — CID 22862094

IUPAC(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@H]3C2)cc1
InChIInChI=1S/C14H17NO3S/c1-10-2-4-12(5-3-10)19(17,18)15-7-6-11-8-14(16)13(11)9-15/h2-5,11,13H,6-9H2,1H3/t11-,13-/m0/s1
InChIKeyARRUCKVAJZACGF-AAEUAGOBSA-N
MW279.36 g/mol
LogP1.59
Rot. Bonds2

About (1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one

(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one (PubChem CID 22862094) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
PubChem CID22862094
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@H]3C2)cc1
InChIInChI=1S/C14H17NO3S/c1-10-2-4-12(5-3-10)19(17,18)15-7-6-11-8-14(16)13(11)9-15/h2-5,11,13H,6-9H2,1H3/t11-,13-/m0/s1
InChIKeyARRUCKVAJZACGF-AAEUAGOBSA-N
XLogP1.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
4,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyrimidine
CID 175652484
3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
(8aR)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium
CID 11922540
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883
(1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene
CID 102258481

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one (CID 22862094) is (1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one is Cc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)[C@H]3C2)cc1.
What is the InChIKey of (1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one?
The InChIKey is ARRUCKVAJZACGF-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-2-4-12(5-3-10)19(17,18)15-7-6-11-8-14(16)13(11)9-15/h2-5,11,13H,6-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of (1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one?
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one has a molecular weight of 279.36 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 22862094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).