4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine

C22H23ClN4O2S — CID 90517059

IUPAC4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
SMILESCc1cc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)c(C)cc1Cl
InChIInChI=1S/C22H23ClN4O2S/c1-16-13-21(17(2)12-19(16)23)30(28,29)27-10-8-26(9-11-27)22-14-20(24-15-25-22)18-6-4-3-5-7-18/h3-7,12-15H,8-11H2,1-2H3
InChIKeyWNIIKZWDJWKTTJ-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.92
Rot. Bonds4

About 4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine

4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine (PubChem CID 90517059) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
PubChem CID90517059
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
SMILESCc1cc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)c(C)cc1Cl
InChIInChI=1S/C22H23ClN4O2S/c1-16-13-21(17(2)12-19(16)23)30(28,29)27-10-8-26(9-11-27)22-14-20(24-15-25-22)18-6-4-3-5-7-18/h3-7,12-15H,8-11H2,1-2H3
InChIKeyWNIIKZWDJWKTTJ-UHFFFAOYSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517124
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(3-methylphenyl)pyrimidine
CID 53071451
4-phenyl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 56764827
4-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517170
4-(4-benzylsulfonylpiperazin-1-yl)-6-phenylpyrimidine
CID 20933367
4-(4-fluorophenyl)-6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107488
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921546
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 53006608
4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343590
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107461
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517144
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine?
The IUPAC name of 4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine (CID 90517059) is 4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine.
What is the SMILES notation for 4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine?
The canonical SMILES for 4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine is Cc1cc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)c(C)cc1Cl.
What is the InChIKey of 4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine?
The InChIKey is WNIIKZWDJWKTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-16-13-21(17(2)12-19(16)23)30(28,29)27-10-8-26(9-11-27)22-14-20(24-15-25-22)18-6-4-3-5-7-18/h3-7,12-15H,8-11H2,1-2H3.
What are the key properties of 4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine?
4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine has a molecular weight of 442.97 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine is sourced from PubChem (CID 90517059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).