3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane

C14H18BrNO2S — CID 114196706

IUPAC3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1cccc(Br)c1)N1CC2CCCC(C2)C1
InChIInChI=1S/C14H18BrNO2S/c15-13-5-2-6-14(8-13)19(17,18)16-9-11-3-1-4-12(7-11)10-16/h2,5-6,8,11-12H,1,3-4,7,9-10H2
InChIKeyJVUWDLVPNSZXRI-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.26
Rot. Bonds2

About 3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane

3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane (PubChem CID 114196706) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane
PubChem CID114196706
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1cccc(Br)c1)N1CC2CCCC(C2)C1
InChIInChI=1S/C14H18BrNO2S/c15-13-5-2-6-14(8-13)19(17,18)16-9-11-3-1-4-12(7-11)10-16/h2,5-6,8,11-12H,1,3-4,7,9-10H2
InChIKeyJVUWDLVPNSZXRI-UHFFFAOYSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598524
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926600
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305
1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845024
(4aS,8aS)-1-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926523
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
1-(3-bromophenyl)sulfonyl-N-cyclohexylpyrrolidine-3-carboxamide
CID 175666701
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
1-(3-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 46799835
4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896700
4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3393919

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane (CID 114196706) is 3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane is O=S(=O)(c1cccc(Br)c1)N1CC2CCCC(C2)C1.
What is the InChIKey of 3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane?
The InChIKey is JVUWDLVPNSZXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-13-5-2-6-14(8-13)19(17,18)16-9-11-3-1-4-12(7-11)10-16/h2,5-6,8,11-12H,1,3-4,7,9-10H2.
What are the key properties of 3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane?
3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane has a molecular weight of 344.27 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 114196706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).