4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine

C23H18N2O2S2 — CID 1471762

IUPAC4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine
SMILESO=S(=O)(Cc1cc(Sc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H18N2O2S2/c26-29(27,21-14-8-3-9-15-21)17-19-16-22(28-20-12-6-2-7-13-20)25-23(24-19)18-10-4-1-5-11-18/h1-16H,17H2
InChIKeyRXERMXCCZZQERE-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.27
Rot. Bonds6

About 4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine

4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine (PubChem CID 1471762) has the molecular formula C23H18N2O2S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine
PubChem CID1471762
Molecular FormulaC23H18N2O2S2
Molecular Weight418.54 g/mol
Exact Mass418.08
IUPAC Name4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine
SMILESO=S(=O)(Cc1cc(Sc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H18N2O2S2/c26-29(27,21-14-8-3-9-15-21)17-19-16-22(28-20-12-6-2-7-13-20)25-23(24-19)18-10-4-1-5-11-18/h1-16H,17H2
InChIKeyRXERMXCCZZQERE-UHFFFAOYSA-N
XLogP5.27
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine?
The IUPAC name of 4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine (CID 1471762) is 4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine?
The canonical SMILES for 4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine is O=S(=O)(Cc1cc(Sc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine?
The InChIKey is RXERMXCCZZQERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S2/c26-29(27,21-14-8-3-9-15-21)17-19-16-22(28-20-12-6-2-7-13-20)25-23(24-19)18-10-4-1-5-11-18/h1-16H,17H2.
What are the key properties of 4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine?
4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine has a molecular weight of 418.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-2-phenyl-6-phenylsulfanylpyrimidine is sourced from PubChem (CID 1471762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).