8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline

C21H23NO2S — CID 159204106

IUPAC8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline
SMILESCc1ccc2cccc(CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2n1
InChIInChI=1S/C21H23NO2S/c1-15-8-9-16-6-5-7-17(20(16)22-15)14-25(23,24)19-12-10-18(11-13-19)21(2,3)4/h5-13H,14H2,1-4H3
InChIKeyKMYNZUMGSVLGQD-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.81
Rot. Bonds3

About 8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline

8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline (PubChem CID 159204106) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline.

Molecular Properties

Compound Name8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline
PubChem CID159204106
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline
SMILESCc1ccc2cccc(CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2n1
InChIInChI=1S/C21H23NO2S/c1-15-8-9-16-6-5-7-17(20(16)22-15)14-25(23,24)19-12-10-18(11-13-19)21(2,3)4/h5-13H,14H2,1-4H3
InChIKeyKMYNZUMGSVLGQD-UHFFFAOYSA-N
XLogP4.81
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline?
The IUPAC name of 8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline (CID 159204106) is 8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline.
What is the SMILES notation for 8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline?
The canonical SMILES for 8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline is Cc1ccc2cccc(CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2n1.
What is the InChIKey of 8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline?
The InChIKey is KMYNZUMGSVLGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-15-8-9-16-6-5-7-17(20(16)22-15)14-25(23,24)19-12-10-18(11-13-19)21(2,3)4/h5-13H,14H2,1-4H3.
What are the key properties of 8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline?
8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline has a molecular weight of 353.49 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-tert-butylphenyl)sulfonylmethyl]-2-methylquinoline is sourced from PubChem (CID 159204106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).