4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine

C23H17ClN2O2S2 — CID 2767411

IUPAC4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine
SMILESO=S(=O)(Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H17ClN2O2S2/c24-18-11-13-20(14-12-18)29-22-15-19(16-30(27,28)21-9-5-2-6-10-21)25-23(26-22)17-7-3-1-4-8-17/h1-15H,16H2
InChIKeyYHPXVULZGDJSQY-UHFFFAOYSA-N
MW452.99 g/mol
LogP5.92
Rot. Bonds6

About 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine

4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine (PubChem CID 2767411) has the molecular formula C23H17ClN2O2S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine
PubChem CID2767411
Molecular FormulaC23H17ClN2O2S2
Molecular Weight452.99 g/mol
Exact Mass452.04
IUPAC Name4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine
SMILESO=S(=O)(Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H17ClN2O2S2/c24-18-11-13-20(14-12-18)29-22-15-19(16-30(27,28)21-9-5-2-6-10-21)25-23(26-22)17-7-3-1-4-8-17/h1-15H,16H2
InChIKeyYHPXVULZGDJSQY-UHFFFAOYSA-N
XLogP5.92
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.99
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine?
The IUPAC name of 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine (CID 2767411) is 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine?
The canonical SMILES for 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine is O=S(=O)(Cc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine?
The InChIKey is YHPXVULZGDJSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2S2/c24-18-11-13-20(14-12-18)29-22-15-19(16-30(27,28)21-9-5-2-6-10-21)25-23(26-22)17-7-3-1-4-8-17/h1-15H,16H2.
What are the key properties of 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine?
4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine has a molecular weight of 452.99 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-6-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine is sourced from PubChem (CID 2767411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).