3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine

C17H21NO3S — CID 1479291

IUPAC3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(OC(C)C)n1
InChIInChI=1S/C17H21NO3S/c1-12(2)21-17-16(13(3)10-14(4)18-17)22(19,20)11-15-8-6-5-7-9-15/h5-10,12H,11H2,1-4H3
InChIKeyZLBSNZQZLDURTB-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.46
Rot. Bonds5

About 3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine

3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine (PubChem CID 1479291) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine.

Molecular Properties

Compound Name3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine
PubChem CID1479291
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(OC(C)C)n1
InChIInChI=1S/C17H21NO3S/c1-12(2)21-17-16(13(3)10-14(4)18-17)22(19,20)11-15-8-6-5-7-9-15/h5-10,12H,11H2,1-4H3
InChIKeyZLBSNZQZLDURTB-UHFFFAOYSA-N
XLogP3.46
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine?
The IUPAC name of 3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine (CID 1479291) is 3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine.
What is the SMILES notation for 3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine?
The canonical SMILES for 3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine is Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(OC(C)C)n1.
What is the InChIKey of 3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine?
The InChIKey is ZLBSNZQZLDURTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-12(2)21-17-16(13(3)10-14(4)18-17)22(19,20)11-15-8-6-5-7-9-15/h5-10,12H,11H2,1-4H3.
What are the key properties of 3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine?
3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine has a molecular weight of 319.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-4,6-dimethyl-2-propan-2-yloxypyridine is sourced from PubChem (CID 1479291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).