(2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

C12H16ClN3O3S2 — CID 66376811

IUPAC(2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cc(N)nc(Cl)c1
InChIInChI=1S/C12H16ClN3O3S2/c1-2-21(18,19)11-7-20-4-3-16(11)12(17)8-5-9(13)15-10(14)6-8/h5-6,11H,2-4,7H2,1H3,(H2,14,15)
InChIKeyPCXLHVVZOZKMIS-UHFFFAOYSA-N
MW349.87 g/mol
LogP1.27
Rot. Bonds3

About (2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

(2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 66376811) has the molecular formula C12H16ClN3O3S2 and a molecular weight of 349.87 g/mol. Its IUPAC name is (2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
PubChem CID66376811
Molecular FormulaC12H16ClN3O3S2
Molecular Weight349.87 g/mol
Exact Mass349.03
IUPAC Name(2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cc(N)nc(Cl)c1
InChIInChI=1S/C12H16ClN3O3S2/c1-2-21(18,19)11-7-20-4-3-16(11)12(17)8-5-9(13)15-10(14)6-8/h5-6,11H,2-4,7H2,1H3,(H2,14,15)
InChIKeyPCXLHVVZOZKMIS-UHFFFAOYSA-N
XLogP1.27
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (CID 66376811) is (2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is CCS(=O)(=O)C1CSCCN1C(=O)c1cc(N)nc(Cl)c1.
What is the InChIKey of (2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is PCXLHVVZOZKMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S2/c1-2-21(18,19)11-7-20-4-3-16(11)12(17)8-5-9(13)15-10(14)6-8/h5-6,11H,2-4,7H2,1H3,(H2,14,15).
What are the key properties of (2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
(2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 349.87 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 66376811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).