3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane

C15H22N2O3S — CID 119989223

IUPAC3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1cccc(CS(=O)(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C15H22N2O3S/c1-20-15-4-2-3-12(9-15)11-21(18,19)17-8-7-13-5-6-14(10-17)16-13/h2-4,9,13-14,16H,5-8,10-11H2,1H3
InChIKeyATBTTXIUNONGOX-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.35
Rot. Bonds4

About 3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane

3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 119989223) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID119989223
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1cccc(CS(=O)(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C15H22N2O3S/c1-20-15-4-2-3-12(9-15)11-21(18,19)17-8-7-13-5-6-14(10-17)16-13/h2-4,9,13-14,16H,5-8,10-11H2,1H3
InChIKeyATBTTXIUNONGOX-UHFFFAOYSA-N
XLogP1.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
CID 119963242
1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine
CID 119984276
3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989330
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
CID 119989454
(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129425319
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
5,5-difluoro-1-[(3-methoxyphenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 166267316
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
1-[(3-methoxyphenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
CID 122104208
1-(3-methoxyphenyl)-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 119966269
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane (CID 119989223) is 3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane is COc1cccc(CS(=O)(=O)N2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is ATBTTXIUNONGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-20-15-4-2-3-12(9-15)11-21(18,19)17-8-7-13-5-6-14(10-17)16-13/h2-4,9,13-14,16H,5-8,10-11H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 310.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 119989223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).