(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone

C13H16BrNO4S — CID 90584657

IUPAC(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(S(C)(=O)=O)C2)c1
InChIInChI=1S/C13H16BrNO4S/c1-19-9-3-4-12(14)11(7-9)13(16)15-6-5-10(8-15)20(2,17)18/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyMIZGBSQFOMWDQY-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.72
Rot. Bonds3

About (2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone

(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone (PubChem CID 90584657) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
PubChem CID90584657
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(S(C)(=O)=O)C2)c1
InChIInChI=1S/C13H16BrNO4S/c1-19-9-3-4-12(14)11(7-9)13(16)15-6-5-10(8-15)20(2,17)18/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyMIZGBSQFOMWDQY-UHFFFAOYSA-N
XLogP1.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905
(2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 90587636
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
(2-bromo-5-methoxyphenyl)-[(1S,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129374411
(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114682915
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
(2-bromo-5-methoxyphenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63621547

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone (CID 90584657) is (2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone is COc1ccc(Br)c(C(=O)N2CCC(S(C)(=O)=O)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The InChIKey is MIZGBSQFOMWDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-19-9-3-4-12(14)11(7-9)13(16)15-6-5-10(8-15)20(2,17)18/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone has a molecular weight of 362.25 g/mol, XLogP of 1.72, 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)-(3-methylsulfonylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 90584657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).