1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

C19H20F3NO3S — CID 58144092

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C19H20F3NO3S/c1-18(2,3)27(25,26)12-13-4-6-14(7-5-13)17(24)10-16-9-8-15(11-23-16)19(20,21)22/h4-9,11H,10,12H2,1-3H3
InChIKeyWSPUQFSINOKUHQ-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.24
Rot. Bonds5

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58144092) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58144092
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C19H20F3NO3S/c1-18(2,3)27(25,26)12-13-4-6-14(7-5-13)17(24)10-16-9-8-15(11-23-16)19(20,21)22/h4-9,11H,10,12H2,1-3H3
InChIKeyWSPUQFSINOKUHQ-UHFFFAOYSA-N
XLogP4.24
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58144092) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is WSPUQFSINOKUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-18(2,3)27(25,26)12-13-4-6-14(7-5-13)17(24)10-16-9-8-15(11-23-16)19(20,21)22/h4-9,11H,10,12H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 399.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58144092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).