(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

C13H15BrFNO3S2 — CID 66378146

IUPAC(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFNO3S2/c1-2-21(18,19)12-8-20-6-5-16(12)13(17)10-4-3-9(15)7-11(10)14/h3-4,7,12H,2,5-6,8H2,1H3
InChIKeyNBJBBXOAHLYFSA-UHFFFAOYSA-N
MW396.30 g/mol
LogP2.54
Rot. Bonds3

About (2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 66378146) has the molecular formula C13H15BrFNO3S2 and a molecular weight of 396.30 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
PubChem CID66378146
Molecular FormulaC13H15BrFNO3S2
Molecular Weight396.30 g/mol
Exact Mass394.97
IUPAC Name(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFNO3S2/c1-2-21(18,19)12-8-20-6-5-16(12)13(17)10-4-3-9(15)7-11(10)14/h3-4,7,12H,2,5-6,8H2,1H3
InChIKeyNBJBBXOAHLYFSA-UHFFFAOYSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952634
(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377955
(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377730
(2,4-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107723282
(4-chloro-2-hydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377184
(4-fluoro-2-hydroxyphenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103888895
(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378521
(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103765707
(4-amino-3-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 81245914
(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952633
(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107689435
5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 66377198

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (CID 66378146) is (2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is CCS(=O)(=O)C1CSCCN1C(=O)c1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is NBJBBXOAHLYFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3S2/c1-2-21(18,19)12-8-20-6-5-16(12)13(17)10-4-3-9(15)7-11(10)14/h3-4,7,12H,2,5-6,8H2,1H3.
What are the key properties of (2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 396.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 66378146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).