[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone

C18H18BrNO4S — CID 97354905

IUPAC[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CC[C@H](S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C18H18BrNO4S/c1-24-13-7-8-17(19)16(11-13)18(21)20-10-9-15(12-20)25(22,23)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3/t15-/m0/s1
InChIKeyGPLRYNVHHQHEDK-HNNXBMFYSA-N
MW424.32 g/mol
LogP3.15
Rot. Bonds4

About [(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone

[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone (PubChem CID 97354905) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is [(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
PubChem CID97354905
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Name[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CC[C@H](S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C18H18BrNO4S/c1-24-13-7-8-17(19)16(11-13)18(21)20-10-9-15(12-20)25(22,23)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3/t15-/m0/s1
InChIKeyGPLRYNVHHQHEDK-HNNXBMFYSA-N
XLogP3.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-5-methoxyphenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 90587636
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
[4-(benzenesulfonyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 90589371
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 90585047
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
CID 90584913

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
The IUPAC name of [(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone (CID 97354905) is [(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone.
What is the SMILES notation for [(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
The canonical SMILES for [(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone is COc1ccc(Br)c(C(=O)N2CC[C@H](S(=O)(=O)c3ccccc3)C2)c1.
What is the InChIKey of [(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
The InChIKey is GPLRYNVHHQHEDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-24-13-7-8-17(19)16(11-13)18(21)20-10-9-15(12-20)25(22,23)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone?
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone has a molecular weight of 424.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone is sourced from PubChem (CID 97354905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).