4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine

C21H20ClFN4O3S — CID 53071498

IUPAC4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4cccc(F)c4)ncn3)CC2)cc1Cl
InChIInChI=1S/C21H20ClFN4O3S/c1-30-20-6-5-17(12-18(20)22)31(28,29)27-9-7-26(8-10-27)21-13-19(24-14-25-21)15-3-2-4-16(23)11-15/h2-6,11-14H,7-10H2,1H3
InChIKeyLVAHYCYGKMCYGO-UHFFFAOYSA-N
MW462.93 g/mol
LogP3.46
Rot. Bonds5

About 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine

4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine (PubChem CID 53071498) has the molecular formula C21H20ClFN4O3S and a molecular weight of 462.93 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine
PubChem CID53071498
Molecular FormulaC21H20ClFN4O3S
Molecular Weight462.93 g/mol
Exact Mass462.09
IUPAC Name4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc(-c4cccc(F)c4)ncn3)CC2)cc1Cl
InChIInChI=1S/C21H20ClFN4O3S/c1-30-20-6-5-17(12-18(20)22)31(28,29)27-9-7-26(8-10-27)21-13-19(24-14-25-21)15-3-2-4-16(23)11-15/h2-6,11-14H,7-10H2,1H3
InChIKeyLVAHYCYGKMCYGO-UHFFFAOYSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine?
The IUPAC name of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine (CID 53071498) is 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine.
What is the SMILES notation for 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine?
The canonical SMILES for 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine is COc1ccc(S(=O)(=O)N2CCN(c3cc(-c4cccc(F)c4)ncn3)CC2)cc1Cl.
What is the InChIKey of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine?
The InChIKey is LVAHYCYGKMCYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3S/c1-30-20-6-5-17(12-18(20)22)31(28,29)27-9-7-26(8-10-27)21-13-19(24-14-25-21)15-3-2-4-16(23)11-15/h2-6,11-14H,7-10H2,1H3.
What are the key properties of 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine?
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine has a molecular weight of 462.93 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-fluorophenyl)pyrimidine is sourced from PubChem (CID 53071498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).