3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine

C17H20ClNO2S — CID 1474370

IUPAC3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Cl)n1
InChIInChI=1S/C17H20ClNO2S/c1-11-10-12(2)19-16(18)15(11)22(20,21)14-8-6-13(7-9-14)17(3,4)5/h6-10H,1-5H3
InChIKeyPTMICSFELCJSKO-UHFFFAOYSA-N
MW337.87 g/mol
LogP4.48
Rot. Bonds2

About 3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine

3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine (PubChem CID 1474370) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine
PubChem CID1474370
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Cl)n1
InChIInChI=1S/C17H20ClNO2S/c1-11-10-12(2)19-16(18)15(11)22(20,21)14-8-6-13(7-9-14)17(3,4)5/h6-10H,1-5H3
InChIKeyPTMICSFELCJSKO-UHFFFAOYSA-N
XLogP4.48
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-3-[(4-fluoro-2-methylphenyl)sulfonyl]-4,6-dimethylpyridine
CID 1476563
2-Chloro-3-[(4-chloro-2-methylphenyl)sulfonyl]-4,6-dimethylpyridine
CID 1471035
3-(Benzenesulfonyl)-2-chloro-4,6-dimethylpyridine
CID 1486628
2-Chloro-3-[(3-chlorophenyl)sulfonyl]-4,6-dimethylpyridine
CID 1488384
2-Chloro-3-[(2,6-dimethylphenyl)sulfonyl]-4,6-dimethylpyridine
CID 1488511
5-{2-[(4-Tert-butylphenyl)sulfonyl]ethyl}-2-methylpyridine
CID 746677
2-Chloro-3-[(5-fluoro-2-methylphenyl)sulfonyl]-4,6-dimethylpyridine
CID 1476556
3-(Benzylsulfonyl)-2-chloro-4,6-dimethylpyridine
CID 1479287
2-Chloro-3-[(2,5-dimethylphenyl)sulfonyl]-4,6-dimethylpyridine
CID 1487322
2-Chloro-3-[(2-ethylphenyl)sulfonyl]-4,6-dimethylpyridine
CID 1487336
2-{2-[(4-Tert-butylphenyl)sulfonyl]ethyl}pyridine
CID 777371
2-Chloro-3-[(4-chlorophenyl)sulfonyl]-4,6-dimethylpyridine
CID 1488385

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine (CID 1474370) is 3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine is Cc1cc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Cl)n1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine?
The InChIKey is PTMICSFELCJSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c1-11-10-12(2)19-16(18)15(11)22(20,21)14-8-6-13(7-9-14)17(3,4)5/h6-10H,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine?
3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine has a molecular weight of 337.87 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-2-chloro-4,6-dimethylpyridine is sourced from PubChem (CID 1474370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).