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

C16H23NO3S — CID 134884158

IUPAC(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol
SMILESCC[C@H](O)[C@@]12CCCC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-3-15(18)16-11-5-4-6-14(16)17(16)21(19,20)13-9-7-12(2)8-10-13/h7-10,14-15,18H,3-6,11H2,1-2H3/t14-,15-,16+,17?/m0/s1
InChIKeyWYSUVVWTFNQQTD-PMRDEQMMSA-N
MW309.43 g/mol
LogP2.45
Rot. Bonds4

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

(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol (PubChem CID 134884158) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol
PubChem CID134884158
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol
SMILESCC[C@H](O)[C@@]12CCCC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-3-15(18)16-11-5-4-6-14(16)17(16)21(19,20)13-9-7-12(2)8-10-13/h7-10,14-15,18H,3-6,11H2,1-2H3/t14-,15-,16+,17?/m0/s1
InChIKeyWYSUVVWTFNQQTD-PMRDEQMMSA-N
XLogP2.45
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propan-1-ol?
The IUPAC name of (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol (CID 134884158) is (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol is CC[C@H](O)[C@@]12CCCC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol?
The InChIKey is WYSUVVWTFNQQTD-PMRDEQMMSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-15(18)16-11-5-4-6-14(16)17(16)21(19,20)13-9-7-12(2)8-10-13/h7-10,14-15,18H,3-6,11H2,1-2H3/t14-,15-,16+,17?/m0/s1.
What are the key properties of (1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol?
(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol has a molecular weight of 309.43 g/mol, XLogP of 2.45, 4 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]propan-1-ol is sourced from PubChem (CID 134884158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).