(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane

C17H17NO3S — CID 134928061

IUPAC(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3O[C@@]3(c3ccccc3)C2)cc1
InChIInChI=1S/C17H17NO3S/c1-13-7-9-15(10-8-13)22(19,20)18-11-16-17(12-18,21-16)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyWXOZZVRFKGQQBZ-IAGOWNOFSA-N
MW315.39 g/mol
LogP2.29
Rot. Bonds3

About (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane (PubChem CID 134928061) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
PubChem CID134928061
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3O[C@@]3(c3ccccc3)C2)cc1
InChIInChI=1S/C17H17NO3S/c1-13-7-9-15(10-8-13)22(19,20)18-11-16-17(12-18,21-16)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyWXOZZVRFKGQQBZ-IAGOWNOFSA-N
XLogP2.29
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole
CID 102593211
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 164674840
N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-amine
CID 176730431
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426
(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one
CID 102291077
N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide
CID 162399997

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane (CID 134928061) is (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane is Cc1ccc(S(=O)(=O)N2C[C@H]3O[C@@]3(c3ccccc3)C2)cc1.
What is the InChIKey of (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The InChIKey is WXOZZVRFKGQQBZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-13-7-9-15(10-8-13)22(19,20)18-11-16-17(12-18,21-16)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane has a molecular weight of 315.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 134928061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).