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

C15H21NO3S — CID 134884068

IUPAC(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CCCC[C@]32[C@H](C)O)cc1
InChIInChI=1S/C15H21NO3S/c1-11-6-8-13(9-7-11)20(18,19)16-14-5-3-4-10-15(14,16)12(2)17/h6-9,12,14,17H,3-5,10H2,1-2H3/t12-,14-,15-,16?/m0/s1
InChIKeyMNNDGSYQSNGAFI-UGEFFSKSSA-N
MW295.40 g/mol
LogP2.06
Rot. Bonds3

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

(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol (PubChem CID 134884068) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol
PubChem CID134884068
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CCCC[C@]32[C@H](C)O)cc1
InChIInChI=1S/C15H21NO3S/c1-11-6-8-13(9-7-11)20(18,19)16-14-5-3-4-10-15(14,16)12(2)17/h6-9,12,14,17H,3-5,10H2,1-2H3/t12-,14-,15-,16?/m0/s1
InChIKeyMNNDGSYQSNGAFI-UGEFFSKSSA-N
XLogP2.06
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol?
The IUPAC name of (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol (CID 134884068) is (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol.
What is the SMILES notation for (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol?
The canonical SMILES for (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol is Cc1ccc(S(=O)(=O)N2[C@H]3CCCC[C@]32[C@H](C)O)cc1.
What is the InChIKey of (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol?
The InChIKey is MNNDGSYQSNGAFI-UGEFFSKSSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11-6-8-13(9-7-11)20(18,19)16-14-5-3-4-10-15(14,16)12(2)17/h6-9,12,14,17H,3-5,10H2,1-2H3/t12-,14-,15-,16?/m0/s1.
What are the key properties of (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol?
(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol has a molecular weight of 295.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol is sourced from PubChem (CID 134884068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).