5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine

C23H18N2O4S — CID 3509788

IUPAC5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine
SMILESCOc1ccc(Oc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18N2O4S/c1-28-18-12-14-19(15-13-18)29-23-21(30(26,27)20-10-6-3-7-11-20)16-24-22(25-23)17-8-4-2-5-9-17/h2-16H,1H3
InChIKeyHLVDSCMIOCPKIZ-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.78
Rot. Bonds6

About 5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine

5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine (PubChem CID 3509788) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine
PubChem CID3509788
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine
SMILESCOc1ccc(Oc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18N2O4S/c1-28-18-12-14-19(15-13-18)29-23-21(30(26,27)20-10-6-3-7-11-20)16-24-22(25-23)17-8-4-2-5-9-17/h2-16H,1H3
InChIKeyHLVDSCMIOCPKIZ-UHFFFAOYSA-N
XLogP4.78
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine?
The IUPAC name of 5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine (CID 3509788) is 5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine.
What is the SMILES notation for 5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine?
The canonical SMILES for 5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine is COc1ccc(Oc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine?
The InChIKey is HLVDSCMIOCPKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-28-18-12-14-19(15-13-18)29-23-21(30(26,27)20-10-6-3-7-11-20)16-24-22(25-23)17-8-4-2-5-9-17/h2-16H,1H3.
What are the key properties of 5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine?
5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine has a molecular weight of 418.47 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine is sourced from PubChem (CID 3509788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).