(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

C15H18BrNO3S — CID 90591087

IUPAC(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccccc1Br
InChIInChI=1S/C15H18BrNO3S/c1-21(19,20)12-8-10-6-7-11(9-12)17(10)15(18)13-4-2-3-5-14(13)16/h2-5,10-12H,6-9H2,1H3
InChIKeyXPCAXGJCOPZMJI-UHFFFAOYSA-N
MW372.28 g/mol
LogP2.63
Rot. Bonds2

About (2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone

(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 90591087) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is (2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID90591087
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccccc1Br
InChIInChI=1S/C15H18BrNO3S/c1-21(19,20)12-8-10-6-7-11(9-12)17(10)15(18)13-4-2-3-5-14(13)16/h2-5,10-12H,6-9H2,1H3
InChIKeyXPCAXGJCOPZMJI-UHFFFAOYSA-N
XLogP2.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590805
(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129374411
(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90616060
3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 129373865
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045
(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129373883
[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590896
1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
CID 90590801
(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590806
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172
methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494
[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 129373863

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 90591087) is (2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is XPCAXGJCOPZMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-21(19,20)12-8-10-6-7-11(9-12)17(10)15(18)13-4-2-3-5-14(13)16/h2-5,10-12H,6-9H2,1H3.
What are the key properties of (2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 372.28 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 90591087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).