(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol

C13H17NO3S — CID 102032381

IUPAC(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3[C@H](O)CCC[C@@H]32)cc1
InChIInChI=1S/C13H17NO3S/c1-9-5-7-10(8-6-9)18(16,17)14-11-3-2-4-12(15)13(11)14/h5-8,11-13,15H,2-4H2,1H3/t11-,12+,13-,14?/m0/s1
InChIKeyAAXAVRIAYUXVAW-WJLOJVBCSA-N
MW267.35 g/mol
LogP1.28
Rot. Bonds2

About (1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol

(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol (PubChem CID 102032381) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
PubChem CID102032381
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3[C@H](O)CCC[C@@H]32)cc1
InChIInChI=1S/C13H17NO3S/c1-9-5-7-10(8-6-9)18(16,17)14-11-3-2-4-12(15)13(11)14/h5-8,11-13,15H,2-4H2,1H3/t11-,12+,13-,14?/m0/s1
InChIKeyAAXAVRIAYUXVAW-WJLOJVBCSA-N
XLogP1.28
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
CID 101052943
trans-(1R,2R)-2-(4-methylphenyl)sulfonylcyclopentan-1-ol
CID 13212964
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol
CID 10980184
1-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525391
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525392

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol?
The IUPAC name of (1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol (CID 102032381) is (1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol.
What is the SMILES notation for (1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol?
The canonical SMILES for (1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol is Cc1ccc(S(=O)(=O)N2[C@@H]3[C@H](O)CCC[C@@H]32)cc1.
What is the InChIKey of (1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol?
The InChIKey is AAXAVRIAYUXVAW-WJLOJVBCSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-5-7-10(8-6-9)18(16,17)14-11-3-2-4-12(15)13(11)14/h5-8,11-13,15H,2-4H2,1H3/t11-,12+,13-,14?/m0/s1.
What are the key properties of (1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol?
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol has a molecular weight of 267.35 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol is sourced from PubChem (CID 102032381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).