2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol

C17H21NO4S — CID 164624582

IUPAC2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol
SMILESCc1cnc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H21NO4S/c1-12-9-15(16(18-10-12)22-11-17(2,3)19)13-5-7-14(8-6-13)23(4,20)21/h5-10,19H,11H2,1-4H3
InChIKeyCBTXNDXNHJRLKJ-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.61
Rot. Bonds5

About 2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol

2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol (PubChem CID 164624582) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol
PubChem CID164624582
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol
SMILESCc1cnc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H21NO4S/c1-12-9-15(16(18-10-12)22-11-17(2,3)19)13-5-7-14(8-6-13)23(4,20)21/h5-10,19H,11H2,1-4H3
InChIKeyCBTXNDXNHJRLKJ-UHFFFAOYSA-N
XLogP2.61
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Cox-2-IN-6
CID 156587566
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-(pyridin-2-yloxy)-5H-furan-2-one
CID 9946917
1-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-pyridin-2-yloxy]-2-methyl-propan-2-ol
CID 15887860
1-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-pyridin-2-yloxymethyl]-cyclopentanol
CID 15887862
(S)-3-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-pyridin-2-yloxy]-2-methyl-butan-2-ol
CID 15887864
(S)-3-Ethyl-2-[3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-pyridin-2-yloxy]-pentan-3-ol
CID 15887866
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-(5-methyl-pyridin-2-yloxy)-5H-furan-2-one
CID 21948445
3-(5-Cyclopropyl-pyridin-2-yloxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 21948498
(1S,2R)-2-[3-(4-Methanesulfonyl-phenyl)-5-trifluoromethyl-pyridin-2-yloxy]-1-methyl-cyclopentanol
CID 44292887
3-(5-Fluoro-pyridin-2-yloxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 44338327
2H-Pyrano(2,3-b)pyridine, 3,4-dihydro-6-(methylsulfonyl)-2-phenyl-
CID 514901
3-(4-Methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine
CID 44292803

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol?
The IUPAC name of 2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol (CID 164624582) is 2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol?
The canonical SMILES for 2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol is Cc1cnc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol?
The InChIKey is CBTXNDXNHJRLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-12-9-15(16(18-10-12)22-11-17(2,3)19)13-5-7-14(8-6-13)23(4,20)21/h5-10,19H,11H2,1-4H3.
What are the key properties of 2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol?
2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol has a molecular weight of 335.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[5-methyl-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]propan-2-ol is sourced from PubChem (CID 164624582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).