(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane

C19H21NO3S — CID 122216426

IUPAC(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(c4ccccc4)CCC[C@@H]2O3)cc1
InChIInChI=1S/C19H21NO3S/c1-15-9-11-17(12-10-15)24(21,22)20-14-19(13-5-8-18(20)23-19)16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyHHXIFCLSLLGIDL-OALUTQOASA-N
MW343.45 g/mol
LogP3.42
Rot. Bonds3

About (1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane

(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane (PubChem CID 122216426) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
PubChem CID122216426
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(c4ccccc4)CCC[C@@H]2O3)cc1
InChIInChI=1S/C19H21NO3S/c1-15-9-11-17(12-10-15)24(21,22)20-14-19(13-5-8-18(20)23-19)16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyHHXIFCLSLLGIDL-OALUTQOASA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole
CID 135007622
(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole
CID 101469434
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane (CID 122216426) is (1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane is Cc1ccc(S(=O)(=O)N2C[C@]3(c4ccccc4)CCC[C@@H]2O3)cc1.
What is the InChIKey of (1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane?
The InChIKey is HHXIFCLSLLGIDL-OALUTQOASA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15-9-11-17(12-10-15)24(21,22)20-14-19(13-5-8-18(20)23-19)16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of (1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane?
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane has a molecular weight of 343.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 122216426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).