(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone

C20H27NO4S — CID 90590873

IUPAC(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H27NO4S/c1-26(23,24)18-13-16-7-8-17(14-18)21(16)19(22)20(9-11-25-12-10-20)15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3
InChIKeyUAOPNYSAZOQZEJ-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.30
Rot. Bonds3

About (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone

(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone (PubChem CID 90590873) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone
PubChem CID90590873
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H27NO4S/c1-26(23,24)18-13-16-7-8-17(14-18)21(16)19(22)20(9-11-25-12-10-20)15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3
InChIKeyUAOPNYSAZOQZEJ-UHFFFAOYSA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(4-phenyloxan-4-yl)methanone
CID 99903712
(4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129454694
[4-(benzenesulfonyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 39906268
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(4-phenyloxan-4-yl)methanone
CID 122273299
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90590885
(4-phenyloxan-4-yl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121018084
(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591087
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
(2-methylpiperazin-1-yl)-(4-phenyloxan-4-yl)methanone
CID 82250270
(4-phenyloxan-4-yl)-[(3R)-3-propan-2-yloxypyrrolidin-1-yl]methanone
CID 138002316
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 71927745

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone?
The IUPAC name of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone (CID 90590873) is (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)C1(c2ccccc2)CCOCC1.
What is the InChIKey of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone?
The InChIKey is UAOPNYSAZOQZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-26(23,24)18-13-16-7-8-17(14-18)21(16)19(22)20(9-11-25-12-10-20)15-5-3-2-4-6-15/h2-6,16-18H,7-14H2,1H3.
What are the key properties of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone?
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone has a molecular weight of 377.51 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 90590873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).