2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine

C23H24ClFN4O5S — CID 46082063

IUPAC2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILESCOc1cc(-c2ccnc(N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C23H24ClFN4O5S/c1-32-20-12-15(13-21(33-2)22(20)34-3)19-6-7-26-23(27-19)28-8-10-29(11-9-28)35(30,31)16-4-5-18(25)17(24)14-16/h4-7,12-14H,8-11H2,1-3H3
InChIKeyCZQWHLIRJJSGHU-UHFFFAOYSA-N
MW522.99 g/mol
LogP3.47
Rot. Bonds7

About 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine (PubChem CID 46082063) has the molecular formula C23H24ClFN4O5S and a molecular weight of 522.99 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine
PubChem CID46082063
Molecular FormulaC23H24ClFN4O5S
Molecular Weight522.99 g/mol
Exact Mass522.11
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILESCOc1cc(-c2ccnc(N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C23H24ClFN4O5S/c1-32-20-12-15(13-21(33-2)22(20)34-3)19-6-7-26-23(27-19)28-8-10-29(11-9-28)35(30,31)16-4-5-18(25)17(24)14-16/h4-7,12-14H,8-11H2,1-3H3
InChIKeyCZQWHLIRJJSGHU-UHFFFAOYSA-N
XLogP3.47
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine (CID 46082063) is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine is COc1cc(-c2ccnc(N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine?
The InChIKey is CZQWHLIRJJSGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O5S/c1-32-20-12-15(13-21(33-2)22(20)34-3)19-6-7-26-23(27-19)28-8-10-29(11-9-28)35(30,31)16-4-5-18(25)17(24)14-16/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine?
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine has a molecular weight of 522.99 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine is sourced from PubChem (CID 46082063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).