(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone

C16H20BrNO4S — CID 129374411

IUPAC(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2[C@H]3CC[C@H]2CC(S(C)(=O)=O)C3)c1
InChIInChI=1S/C16H20BrNO4S/c1-22-12-5-6-15(17)14(9-12)16(19)18-10-3-4-11(18)8-13(7-10)23(2,20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyOXHSPXAGJJDBBM-QWRGUYRKSA-N
MW402.31 g/mol
LogP2.64
Rot. Bonds3

About (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone

(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 129374411) has the molecular formula C16H20BrNO4S and a molecular weight of 402.31 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID129374411
Molecular FormulaC16H20BrNO4S
Molecular Weight402.31 g/mol
Exact Mass401.03
IUPAC Name(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2[C@H]3CC[C@H]2CC(S(C)(=O)=O)C3)c1
InChIInChI=1S/C16H20BrNO4S/c1-22-12-5-6-15(17)14(9-12)16(19)18-10-3-4-11(18)8-13(7-10)23(2,20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyOXHSPXAGJJDBBM-QWRGUYRKSA-N
XLogP2.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
(2-bromophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591087
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590806
(2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590805
(2-bromo-5-methoxyphenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121185946
4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
CID 61040729
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364
(2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
CID 175650355
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 129374411) is (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone is COc1ccc(Br)c(C(=O)N2[C@H]3CC[C@H]2CC(S(C)(=O)=O)C3)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is OXHSPXAGJJDBBM-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H20BrNO4S/c1-22-12-5-6-15(17)14(9-12)16(19)18-10-3-4-11(18)8-13(7-10)23(2,20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 402.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 129374411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).