1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone

C17H20N2O3S — CID 58143896

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ncccn2)cc1
InChIInChI=1S/C17H20N2O3S/c1-17(2,3)23(21,22)12-13-5-7-14(8-6-13)15(20)11-16-18-9-4-10-19-16/h4-10H,11-12H2,1-3H3
InChIKeyLNGMWLDDYHSBNF-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.62
Rot. Bonds5

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone (PubChem CID 58143896) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone
PubChem CID58143896
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ncccn2)cc1
InChIInChI=1S/C17H20N2O3S/c1-17(2,3)23(21,22)12-13-5-7-14(8-6-13)15(20)11-16-18-9-4-10-19-16/h4-10H,11-12H2,1-3H3
InChIKeyLNGMWLDDYHSBNF-UHFFFAOYSA-N
XLogP2.62
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone (CID 58143896) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone is CC(C)(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ncccn2)cc1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone?
The InChIKey is LNGMWLDDYHSBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-17(2,3)23(21,22)12-13-5-7-14(8-6-13)15(20)11-16-18-9-4-10-19-16/h4-10H,11-12H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone has a molecular weight of 332.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone is sourced from PubChem (CID 58143896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).