3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol

C20H21NO3S — CID 170504814

IUPAC3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol
SMILESCc1cc(O)cc(C)c1-c1cc(C)c2cc(CS(C)(=O)=O)ccc2n1
InChIInChI=1S/C20H21NO3S/c1-12-9-19(20-13(2)7-16(22)8-14(20)3)21-18-6-5-15(10-17(12)18)11-25(4,23)24/h5-10,22H,11H2,1-4H3
InChIKeyGIHOOICZBANIAV-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.08
Rot. Bonds3

About 3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol

3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol (PubChem CID 170504814) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol
PubChem CID170504814
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol
SMILESCc1cc(O)cc(C)c1-c1cc(C)c2cc(CS(C)(=O)=O)ccc2n1
InChIInChI=1S/C20H21NO3S/c1-12-9-19(20-13(2)7-16(22)8-14(20)3)21-18-6-5-15(10-17(12)18)11-25(4,23)24/h5-10,22H,11H2,1-4H3
InChIKeyGIHOOICZBANIAV-UHFFFAOYSA-N
XLogP4.08
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol?
The IUPAC name of 3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol (CID 170504814) is 3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol.
What is the SMILES notation for 3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol?
The canonical SMILES for 3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol is Cc1cc(O)cc(C)c1-c1cc(C)c2cc(CS(C)(=O)=O)ccc2n1.
What is the InChIKey of 3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol?
The InChIKey is GIHOOICZBANIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-12-9-19(20-13(2)7-16(22)8-14(20)3)21-18-6-5-15(10-17(12)18)11-25(4,23)24/h5-10,22H,11H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol?
3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol has a molecular weight of 355.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-methyl-6-(methylsulfonylmethyl)quinolin-2-yl]phenol is sourced from PubChem (CID 170504814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).