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

C19H26N2O6S2 — CID 90590885

IUPAC(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H26N2O6S2/c1-28(23,24)18-12-15-4-5-16(13-18)21(15)19(22)14-2-6-17(7-3-14)29(25,26)20-8-10-27-11-9-20/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3
InChIKeyXOAYUXSQIFGAGX-UHFFFAOYSA-N
MW442.56 g/mol
LogP0.89
Rot. Bonds4

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

(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 90590885) has the molecular formula C19H26N2O6S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID90590885
Molecular FormulaC19H26N2O6S2
Molecular Weight442.56 g/mol
Exact Mass442.12
IUPAC Name(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H26N2O6S2/c1-28(23,24)18-12-15-4-5-16(13-18)21(15)19(22)14-2-6-17(7-3-14)29(25,26)20-8-10-27-11-9-20/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3
InChIKeyXOAYUXSQIFGAGX-UHFFFAOYSA-N
XLogP0.89
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90591104
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90591106
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90591357
[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590896
N-(dicyclopropylmethyl)-4-morpholin-4-ylsulfonylbenzamide
CID 18146406
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 2332587
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8802986
(4-morpholin-4-ylsulfonylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272766
morpholin-4-yl-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24603019
[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90593367
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8803149

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone (CID 90590885) is (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is XOAYUXSQIFGAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6S2/c1-28(23,24)18-12-15-4-5-16(13-18)21(15)19(22)14-2-6-17(7-3-14)29(25,26)20-8-10-27-11-9-20/h2-3,6-7,15-16,18H,4-5,8-13H2,1H3.
What are the key properties of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone?
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 442.56 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 90590885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).