5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine

C23H18N2O3S — CID 1487619

IUPAC5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine
SMILESCc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2Oc2ccccc2)cc1
InChIInChI=1S/C23H18N2O3S/c1-17-12-14-20(15-13-17)29(26,27)21-16-24-22(18-8-4-2-5-9-18)25-23(21)28-19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyYWNRGZSKJXAIDS-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.08
Rot. Bonds5

About 5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine

5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine (PubChem CID 1487619) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine
PubChem CID1487619
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine
SMILESCc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2Oc2ccccc2)cc1
InChIInChI=1S/C23H18N2O3S/c1-17-12-14-20(15-13-17)29(26,27)21-16-24-22(18-8-4-2-5-9-18)25-23(21)28-19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyYWNRGZSKJXAIDS-UHFFFAOYSA-N
XLogP5.08
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine (CID 1487619) is 5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine is Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)nc2Oc2ccccc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine?
The InChIKey is YWNRGZSKJXAIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-17-12-14-20(15-13-17)29(26,27)21-16-24-22(18-8-4-2-5-9-18)25-23(21)28-19-10-6-3-7-11-19/h2-16H,1H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine?
5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine has a molecular weight of 402.48 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-4-phenoxy-2-phenylpyrimidine is sourced from PubChem (CID 1487619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).