4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane

C17H23NO4S2 — CID 128580490

IUPAC4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane
SMILESCS(=O)(=O)c1cccc(CS(=O)(=O)N2CC3C4CCC(C4)C3C2)c1
InChIInChI=1S/C17H23NO4S2/c1-23(19,20)15-4-2-3-12(7-15)11-24(21,22)18-9-16-13-5-6-14(8-13)17(16)10-18/h2-4,7,13-14,16-17H,5-6,8-11H2,1H3
InChIKeyBHVWAWUGWJKJGT-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.90
Rot. Bonds4

About 4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane

4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane (PubChem CID 128580490) has the molecular formula C17H23NO4S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane
PubChem CID128580490
Molecular FormulaC17H23NO4S2
Molecular Weight369.51 g/mol
Exact Mass369.11
IUPAC Name4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane
SMILESCS(=O)(=O)c1cccc(CS(=O)(=O)N2CC3C4CCC(C4)C3C2)c1
InChIInChI=1S/C17H23NO4S2/c1-23(19,20)15-4-2-3-12(7-15)11-24(21,22)18-9-16-13-5-6-14(8-13)17(16)10-18/h2-4,7,13-14,16-17H,5-6,8-11H2,1H3
InChIKeyBHVWAWUGWJKJGT-UHFFFAOYSA-N
XLogP1.90
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methylsulfonylphenyl)methyl]piperidine
CID 84804489
N-methyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonylmethyl)phenyl]methanamine
CID 66372096
N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040
1-benzylsulfonyl-3,5-dimethylpiperidine
CID 3113494
1-(bromomethyl)-3-methylsulfonylbenzene
CID 22456694
3-(benzenesulfonyl)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 90584961
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2-(3-methylsulfonylphenyl)ethanol
CID 68870168
5-(3-methylsulfonylphenyl)pentan-2-amine
CID 83926465
3-(benzenesulfonyl)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidine
CID 71805609
N-(3-methylsulfonylphenyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 60923902

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane?
The IUPAC name of 4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane (CID 128580490) is 4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane?
The canonical SMILES for 4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane is CS(=O)(=O)c1cccc(CS(=O)(=O)N2CC3C4CCC(C4)C3C2)c1.
What is the InChIKey of 4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane?
The InChIKey is BHVWAWUGWJKJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S2/c1-23(19,20)15-4-2-3-12(7-15)11-24(21,22)18-9-16-13-5-6-14(8-13)17(16)10-18/h2-4,7,13-14,16-17H,5-6,8-11H2,1H3.
What are the key properties of 4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane?
4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane has a molecular weight of 369.51 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonylphenyl)methylsulfonyl]-4-azatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 128580490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).