(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone

C11H13BrN2O3S — CID 90586983

IUPAC(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C11H13BrN2O3S/c1-18(16,17)10-2-3-14(7-10)11(15)8-4-9(12)6-13-5-8/h4-6,10H,2-3,7H2,1H3
InChIKeyIFKINWARDWTDEB-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.10
Rot. Bonds2

About (5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone

(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone (PubChem CID 90586983) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
PubChem CID90586983
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C11H13BrN2O3S/c1-18(16,17)10-2-3-14(7-10)11(15)8-4-9(12)6-13-5-8/h4-6,10H,2-3,7H2,1H3
InChIKeyIFKINWARDWTDEB-UHFFFAOYSA-N
XLogP1.10
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23907944
(5-bromo-3-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64598733
(5-bromo-3-pyridinyl)-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]methanone
CID 97427208
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 106839194
(5-bromo-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669648
(5-bromo-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422045
(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119541646
(3-methylpyrrolidin-1-yl)-(5-methylsulfonyl-3-pyridinyl)methanone
CID 144535011
(5-bromo-3-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63079740
(5-bromo-3-pyridinyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63873857
methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264281
[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51152726

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone (CID 90586983) is (5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone is CS(=O)(=O)C1CCN(C(=O)c2cncc(Br)c2)C1.
What is the InChIKey of (5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The InChIKey is IFKINWARDWTDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-18(16,17)10-2-3-14(7-10)11(15)8-4-9(12)6-13-5-8/h4-6,10H,2-3,7H2,1H3.
What are the key properties of (5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone?
(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone has a molecular weight of 333.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 90586983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).