(3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone

C11H13BrN2O3S2 — CID 107519120

IUPAC(3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)c1ncccc1Br
InChIInChI=1S/C11H13BrN2O3S2/c1-19(16,17)9-7-18-6-5-14(9)11(15)10-8(12)3-2-4-13-10/h2-4,9H,5-7H2,1H3
InChIKeyAYKHHUSMPNDULC-UHFFFAOYSA-N
MW365.27 g/mol
LogP1.40
Rot. Bonds2

About (3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone

(3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 107519120) has the molecular formula C11H13BrN2O3S2 and a molecular weight of 365.27 g/mol. Its IUPAC name is (3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
PubChem CID107519120
Molecular FormulaC11H13BrN2O3S2
Molecular Weight365.27 g/mol
Exact Mass363.96
IUPAC Name(3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)c1ncccc1Br
InChIInChI=1S/C11H13BrN2O3S2/c1-19(16,17)9-7-18-6-5-14(9)11(15)10-8(12)3-2-4-13-10/h2-4,9H,5-7H2,1H3
InChIKeyAYKHHUSMPNDULC-UHFFFAOYSA-N
XLogP1.40
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103765707
(4-amino-1-methylpyrazol-3-yl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66370150
(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383330
(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66382642
(6-chloropyridazin-3-yl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383223
N-[1-(3-bromopyridine-2-carbonyl)piperidin-4-yl]methanesulfonamide
CID 107518487
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(3-bromo-2-pyridinyl)methanone
CID 129402805
(4-hydrazinylphenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383483
5-(3-methylsulfonylthiomorpholine-4-carbonyl)furan-3-carboxylic acid
CID 104607707
(6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone
CID 125131191
(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952634
2-[3-(3-methylsulfonylthiomorpholine-4-carbonyl)phenoxy]acetic acid
CID 119186354

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone (CID 107519120) is (3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone is CS(=O)(=O)C1CSCCN1C(=O)c1ncccc1Br.
What is the InChIKey of (3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is AYKHHUSMPNDULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S2/c1-19(16,17)9-7-18-6-5-14(9)11(15)10-8(12)3-2-4-13-10/h2-4,9H,5-7H2,1H3.
What are the key properties of (3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
(3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 365.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 107519120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).