1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one

C17H22N2O3S — CID 122155148

IUPAC1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one
SMILESCC(C)(C)c1ccn(CCCS(=O)(=O)c2ccccc2)c(=O)n1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)15-10-12-19(16(20)18-15)11-7-13-23(21,22)14-8-5-4-6-9-14/h4-6,8-10,12H,7,11,13H2,1-3H3
InChIKeyWXMRSBIUBHSODW-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.40
Rot. Bonds5

About 1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one

1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one (PubChem CID 122155148) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one
PubChem CID122155148
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one
SMILESCC(C)(C)c1ccn(CCCS(=O)(=O)c2ccccc2)c(=O)n1
InChIInChI=1S/C17H22N2O3S/c1-17(2,3)15-10-12-19(16(20)18-15)11-7-13-23(21,22)14-8-5-4-6-9-14/h4-6,8-10,12H,7,11,13H2,1-3H3
InChIKeyWXMRSBIUBHSODW-UHFFFAOYSA-N
XLogP2.40
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one (CID 122155148) is 1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one is CC(C)(C)c1ccn(CCCS(=O)(=O)c2ccccc2)c(=O)n1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one?
The InChIKey is WXMRSBIUBHSODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-17(2,3)15-10-12-19(16(20)18-15)11-7-13-23(21,22)14-8-5-4-6-9-14/h4-6,8-10,12H,7,11,13H2,1-3H3.
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one?
1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one has a molecular weight of 334.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-4-tert-butylpyrimidin-2-one is sourced from PubChem (CID 122155148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).