5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one

C17H14N2O3S2 — CID 1479823

IUPAC5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccccc2)ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14N2O3S2/c20-16-15(24(21,22)14-9-5-2-6-10-14)11-18-17(19-16)23-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,18,19,20)
InChIKeyRFMYKGSDCMAGEZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.89
Rot. Bonds5

About 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one

5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one (PubChem CID 1479823) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one
PubChem CID1479823
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccccc2)ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14N2O3S2/c20-16-15(24(21,22)14-9-5-2-6-10-14)11-18-17(19-16)23-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,18,19,20)
InChIKeyRFMYKGSDCMAGEZ-UHFFFAOYSA-N
XLogP2.89
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one (CID 1479823) is 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one is O=c1[nH]c(SCc2ccccc2)ncc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is RFMYKGSDCMAGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c20-16-15(24(21,22)14-9-5-2-6-10-14)11-18-17(19-16)23-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,18,19,20).
What are the key properties of 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one?
5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 358.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-benzylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 1479823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).