2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine

C22H23ClN2O2S — CID 158320628

IUPAC2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(CS(C)(=O)=O)cc3Cl)c2)ccn1
InChIInChI=1S/C22H23ClN2O2S/c1-22(2,3)21-11-16(7-8-25-21)17-10-18(13-24-12-17)19-6-5-15(9-20(19)23)14-28(4,26)27/h5-13H,14H2,1-4H3
InChIKeyWIAQHTGIKOFFKN-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.31
Rot. Bonds4

About 2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine

2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine (PubChem CID 158320628) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine.

Molecular Properties

Compound Name2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine
PubChem CID158320628
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(CS(C)(=O)=O)cc3Cl)c2)ccn1
InChIInChI=1S/C22H23ClN2O2S/c1-22(2,3)21-11-16(7-8-25-21)17-10-18(13-24-12-17)19-6-5-15(9-20(19)23)14-28(4,26)27/h5-13H,14H2,1-4H3
InChIKeyWIAQHTGIKOFFKN-UHFFFAOYSA-N
XLogP5.31
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Etoricoxib
CID 123619
5-Chloro-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine
CID 443378
Etoricoxib-N1'-oxide
CID 44266508
5-Chloro-3-[4-(methanesulfonyl)phenyl]-2,4'-bipyridine
CID 9902732
5-Chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfinylphenyl)pyridine
CID 9906073
5-Chloro-3-(4-methanesulfonyl-phenyl)-[2,2'']bipyridinyl
CID 10269056
4-(5-Chloro-6''-methyl-[2,3'']bipyridinyl-3-yl)-benzenesulfonamide
CID 10269858
5-Chloro-6''-ethyl-3-(4-methanesulfonyl-phenyl)-[2,3'']bipyridinyl
CID 10292693
5-Chloro-6''-cyclopropyl-3-(4-methanesulfonyl-phenyl)-[2,3'']bipyridinyl
CID 44326892
US9725436, Entry 8
CID 121481849
5-Chloro-3-(4-methanesulfonyl-phenyl)-4''-methyl-[2,3'']bipyridinyl
CID 10109075
5-Chloro-3-(4-methanesulfonyl-phenyl)-5''-methyl-[2,3'']bipyridinyl
CID 44326894

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine?
The IUPAC name of 2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine (CID 158320628) is 2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine.
What is the SMILES notation for 2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine?
The canonical SMILES for 2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine is CC(C)(C)c1cc(-c2cncc(-c3ccc(CS(C)(=O)=O)cc3Cl)c2)ccn1.
What is the InChIKey of 2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine?
The InChIKey is WIAQHTGIKOFFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-22(2,3)21-11-16(7-8-25-21)17-10-18(13-24-12-17)19-6-5-15(9-20(19)23)14-28(4,26)27/h5-13H,14H2,1-4H3.
What are the key properties of 2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine?
2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine has a molecular weight of 414.96 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[5-[2-chloro-4-(methylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine is sourced from PubChem (CID 158320628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).