5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine

C37H32Cl2N4O4S2 — CID 157432581

IUPAC5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine
SMILESCCS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C)nc2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C19H17ClN2O2S.C18H15ClN2O2S/c1-3-25(23,24)17-8-6-14(7-9-17)18-10-16(20)12-22-19(18)15-5-4-13(2)21-11-15;1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h4-12H,3H2,1-2H3;3-11H,1-2H3
InChIKeyBQSHOFGYDHSCAH-UHFFFAOYSA-N
MW731.73 g/mol
LogP8.74
Rot. Bonds7

About 5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine

5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine (PubChem CID 157432581) has the molecular formula C37H32Cl2N4O4S2 and a molecular weight of 731.73 g/mol. Its IUPAC name is 5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine.

Molecular Properties

Compound Name5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine
PubChem CID157432581
Molecular FormulaC37H32Cl2N4O4S2
Molecular Weight731.73 g/mol
Exact Mass730.12
IUPAC Name5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine
SMILESCCS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C)nc2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C19H17ClN2O2S.C18H15ClN2O2S/c1-3-25(23,24)17-8-6-14(7-9-17)18-10-16(20)12-22-19(18)15-5-4-13(2)21-11-15;1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h4-12H,3H2,1-2H3;3-11H,1-2H3
InChIKeyBQSHOFGYDHSCAH-UHFFFAOYSA-N
XLogP8.74
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.73
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine?
The IUPAC name of 5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine (CID 157432581) is 5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine.
What is the SMILES notation for 5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine?
The canonical SMILES for 5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine is CCS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C)nc2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of 5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine?
The InChIKey is BQSHOFGYDHSCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S.C18H15ClN2O2S/c1-3-25(23,24)17-8-6-14(7-9-17)18-10-16(20)12-22-19(18)15-5-4-13(2)21-11-15;1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h4-12H,3H2,1-2H3;3-11H,1-2H3.
What are the key properties of 5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine?
5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine has a molecular weight of 731.73 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine is sourced from PubChem (CID 157432581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).