(2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

C12H14Cl2N2O3S2 — CID 114918642

IUPAC(2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cc(Cl)ncc1Cl
InChIInChI=1S/C12H14Cl2N2O3S2/c1-2-21(18,19)11-7-20-4-3-16(11)12(17)8-5-10(14)15-6-9(8)13/h5-6,11H,2-4,7H2,1H3
InChIKeyXXUGFOYHYLUXOC-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.34
Rot. Bonds3

About (2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

(2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 114918642) has the molecular formula C12H14Cl2N2O3S2 and a molecular weight of 369.30 g/mol. Its IUPAC name is (2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
PubChem CID114918642
Molecular FormulaC12H14Cl2N2O3S2
Molecular Weight369.30 g/mol
Exact Mass367.98
IUPAC Name(2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cc(Cl)ncc1Cl
InChIInChI=1S/C12H14Cl2N2O3S2/c1-2-21(18,19)11-7-20-4-3-16(11)12(17)8-5-10(14)15-6-9(8)13/h5-6,11H,2-4,7H2,1H3
InChIKeyXXUGFOYHYLUXOC-UHFFFAOYSA-N
XLogP2.34
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 114923975
(6-amino-5-chloro-3-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376616
(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377730
(4-chloro-2-hydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377184
(2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376811
(2,4-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107723282
(4-amino-3-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 81245914
(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952633
(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377955
(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378146
(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107689435
(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952634

Frequently Asked Questions

What is the IUPAC name of (2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (CID 114918642) is (2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is CCS(=O)(=O)C1CSCCN1C(=O)c1cc(Cl)ncc1Cl.
What is the InChIKey of (2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is XXUGFOYHYLUXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S2/c1-2-21(18,19)11-7-20-4-3-16(11)12(17)8-5-10(14)15-6-9(8)13/h5-6,11H,2-4,7H2,1H3.
What are the key properties of (2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
(2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 369.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 114918642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).