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

C25H29ClN2O2S — CID 158320630

IUPAC2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine
SMILESCC(C)CS(=O)(=O)Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(Cl)c1
InChIInChI=1S/C25H29ClN2O2S/c1-17(2)15-31(29,30)16-18-6-7-22(23(26)10-18)21-11-20(13-27-14-21)19-8-9-28-24(12-19)25(3,4)5/h6-14,17H,15-16H2,1-5H3
InChIKeyOPCPPRSXFUAGMT-UHFFFAOYSA-N
MW457.04 g/mol
LogP6.33
Rot. Bonds6

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

2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine (PubChem CID 158320630) has the molecular formula C25H29ClN2O2S and a molecular weight of 457.04 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine.

Molecular Properties

Compound Name2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine
PubChem CID158320630
Molecular FormulaC25H29ClN2O2S
Molecular Weight457.04 g/mol
Exact Mass456.16
IUPAC Name2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine
SMILESCC(C)CS(=O)(=O)Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(Cl)c1
InChIInChI=1S/C25H29ClN2O2S/c1-17(2)15-31(29,30)16-18-6-7-22(23(26)10-18)21-11-20(13-27-14-21)19-8-9-28-24(12-19)25(3,4)5/h6-14,17H,15-16H2,1-5H3
InChIKeyOPCPPRSXFUAGMT-UHFFFAOYSA-N
XLogP6.33
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.04
LogP ≤ 56.33
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
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
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
5-chloro-2-(6-methyl-3-pyridinyl)-3-[4-[(S)-methylsulfinyl]phenyl]pyridine
CID 10472587
5-Chloro-3-(4-methanesulfonyl-phenyl)-2''-methyl-[2,3'']bipyridinyl
CID 44326522

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine?
The IUPAC name of 2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine (CID 158320630) is 2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine.
What is the SMILES notation for 2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine?
The canonical SMILES for 2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine is CC(C)CS(=O)(=O)Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(Cl)c1.
What is the InChIKey of 2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine?
The InChIKey is OPCPPRSXFUAGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2S/c1-17(2)15-31(29,30)16-18-6-7-22(23(26)10-18)21-11-20(13-27-14-21)19-8-9-28-24(12-19)25(3,4)5/h6-14,17H,15-16H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine?
2-tert-butyl-4-[5-[2-chloro-4-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine has a molecular weight of 457.04 g/mol, XLogP of 6.33, 6 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-(2-methylpropylsulfonylmethyl)phenyl]-3-pyridinyl]pyridine is sourced from PubChem (CID 158320630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).