5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine

C22H15ClN2O2S2 — CID 3776419

IUPAC5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine
SMILESO=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O2S2/c23-17-11-13-18(14-12-17)28-22-20(29(26,27)19-9-5-2-6-10-19)15-24-21(25-22)16-7-3-1-4-8-16/h1-15H
InChIKeyCRGGORWMHHYEMR-UHFFFAOYSA-N
MW438.96 g/mol
LogP5.78
Rot. Bonds5

About 5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine

5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine (PubChem CID 3776419) has the molecular formula C22H15ClN2O2S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine
PubChem CID3776419
Molecular FormulaC22H15ClN2O2S2
Molecular Weight438.96 g/mol
Exact Mass438.03
IUPAC Name5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine
SMILESO=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O2S2/c23-17-11-13-18(14-12-17)28-22-20(29(26,27)19-9-5-2-6-10-19)15-24-21(25-22)16-7-3-1-4-8-16/h1-15H
InChIKeyCRGGORWMHHYEMR-UHFFFAOYSA-N
XLogP5.78
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine?
The IUPAC name of 5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine (CID 3776419) is 5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine.
What is the SMILES notation for 5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine?
The canonical SMILES for 5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine is O=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1.
What is the InChIKey of 5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine?
The InChIKey is CRGGORWMHHYEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2S2/c23-17-11-13-18(14-12-17)28-22-20(29(26,27)19-9-5-2-6-10-19)15-24-21(25-22)16-7-3-1-4-8-16/h1-15H.
What are the key properties of 5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine?
5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine has a molecular weight of 438.96 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-(4-chlorophenyl)sulfanyl-2-phenylpyrimidine is sourced from PubChem (CID 3776419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).