(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

C13H15ClFNO3S2 — CID 66377730

IUPAC(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H15ClFNO3S2/c1-2-21(18,19)12-8-20-6-5-16(12)13(17)10-7-9(14)3-4-11(10)15/h3-4,7,12H,2,5-6,8H2,1H3
InChIKeyNQAPWQKZPZFPQJ-UHFFFAOYSA-N
MW351.85 g/mol
LogP2.43
Rot. Bonds3

About (5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 66377730) has the molecular formula C13H15ClFNO3S2 and a molecular weight of 351.85 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
PubChem CID66377730
Molecular FormulaC13H15ClFNO3S2
Molecular Weight351.85 g/mol
Exact Mass351.02
IUPAC Name(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H15ClFNO3S2/c1-2-21(18,19)12-8-20-6-5-16(12)13(17)10-7-9(14)3-4-11(10)15/h3-4,7,12H,2,5-6,8H2,1H3
InChIKeyNQAPWQKZPZFPQJ-UHFFFAOYSA-N
XLogP2.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377955
(4-chloro-2-hydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377184
(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378146
(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952634
(2,4-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107723282
(2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 114918642
(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952633
(2-amino-5-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 114923975
(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103765707
(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107689435
(3-ethylsulfonylthiomorpholin-4-yl)-(3-hydroxyphenyl)methanone
CID 66376989
(4-amino-3-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 81245914

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (CID 66377730) is (5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is CCS(=O)(=O)C1CSCCN1C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of (5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is NQAPWQKZPZFPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3S2/c1-2-21(18,19)12-8-20-6-5-16(12)13(17)10-7-9(14)3-4-11(10)15/h3-4,7,12H,2,5-6,8H2,1H3.
What are the key properties of (5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 351.85 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 66377730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).