5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine

C22H14F2N2O3S — CID 1487973

IUPAC5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine
SMILESO=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1Oc1ccc(F)cc1F
InChIInChI=1S/C22H14F2N2O3S/c23-16-11-12-19(18(24)13-16)29-22-20(30(27,28)17-9-5-2-6-10-17)14-25-21(26-22)15-7-3-1-4-8-15/h1-14H
InChIKeyZXEMWKHKEVKZAV-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.05
Rot. Bonds5

About 5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine

5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine (PubChem CID 1487973) has the molecular formula C22H14F2N2O3S and a molecular weight of 424.43 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine
PubChem CID1487973
Molecular FormulaC22H14F2N2O3S
Molecular Weight424.43 g/mol
Exact Mass424.07
IUPAC Name5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine
SMILESO=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1Oc1ccc(F)cc1F
InChIInChI=1S/C22H14F2N2O3S/c23-16-11-12-19(18(24)13-16)29-22-20(30(27,28)17-9-5-2-6-10-17)14-25-21(26-22)15-7-3-1-4-8-15/h1-14H
InChIKeyZXEMWKHKEVKZAV-UHFFFAOYSA-N
XLogP5.05
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Benzenesulfonyl)-4-methoxy-2-phenylpyrimidine
CID 1488907
4-Phenoxy-2-phenyl-6-[(phenylsulfonyl)methyl]pyrimidine
CID 1471763
4-(4-Chlorophenoxy)-5-(methylsulfonyl)-2-phenylpyrimidine
CID 1487963
5-(Benzenesulfonyl)-4-(4-methoxyphenoxy)-2-phenylpyrimidine
CID 3509788
5-(Benzenesulfonyl)-4-(2,6-dimethylphenoxy)-2-phenylpyrimidine
CID 3767519
4-(4-Methylphenoxy)-5-[(4-methylphenyl)sulfonyl]-2-phenylpyrimidine
CID 3780166
4-(4-Fluorophenoxy)-5-(methylsulfonyl)-2-phenylpyrimidine
CID 1487620
4-[(3-Methoxyphenyl)sulfanyl]-2-phenyl-5-pyrimidinyl methyl sulfone
CID 1487960
4-(4-Methylphenoxy)-5-(methylsulfonyl)-2-phenylpyrimidine
CID 1487964
4-(4-Chloro-2-methylphenoxy)-2-phenyl-5-pyrimidinyl methyl sulfone
CID 1487968
4-(4-Fluorophenyl)-5-(4-(methylsulfonyl)phenyl)-2-phenoxypyrimidine
CID 45273799
N-[(2,4-dimethoxypyrimidin-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 162667090

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine?
The IUPAC name of 5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine (CID 1487973) is 5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine.
What is the SMILES notation for 5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine?
The canonical SMILES for 5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine is O=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1Oc1ccc(F)cc1F.
What is the InChIKey of 5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine?
The InChIKey is ZXEMWKHKEVKZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O3S/c23-16-11-12-19(18(24)13-16)29-22-20(30(27,28)17-9-5-2-6-10-17)14-25-21(26-22)15-7-3-1-4-8-15/h1-14H.
What are the key properties of 5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine?
5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine has a molecular weight of 424.43 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-(2,4-difluorophenoxy)-2-phenylpyrimidine is sourced from PubChem (CID 1487973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).