5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine

C22H22ClFN4O2S — CID 56669301

IUPAC5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C22H22ClFN4O2S/c23-19-6-7-20(21(24)12-19)22(18-13-25-16-26-14-18)27-8-10-28(11-9-27)31(29,30)15-17-4-2-1-3-5-17/h1-7,12-14,16,22H,8-11,15H2
InChIKeyLLIIFWXOFHHLHC-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.51
Rot. Bonds6

About 5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine

5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine (PubChem CID 56669301) has the molecular formula C22H22ClFN4O2S and a molecular weight of 460.96 g/mol. Its IUPAC name is 5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine.

Molecular Properties

Compound Name5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine
PubChem CID56669301
Molecular FormulaC22H22ClFN4O2S
Molecular Weight460.96 g/mol
Exact Mass460.11
IUPAC Name5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C22H22ClFN4O2S/c23-19-6-7-20(21(24)12-19)22(18-13-25-16-26-14-18)27-8-10-28(11-9-27)31(29,30)15-17-4-2-1-3-5-17/h1-7,12-14,16,22H,8-11,15H2
InChIKeyLLIIFWXOFHHLHC-UHFFFAOYSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine?
The IUPAC name of 5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine (CID 56669301) is 5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine.
What is the SMILES notation for 5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine?
The canonical SMILES for 5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine is O=S(=O)(Cc1ccccc1)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine?
The InChIKey is LLIIFWXOFHHLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2S/c23-19-6-7-20(21(24)12-19)22(18-13-25-16-26-14-18)27-8-10-28(11-9-27)31(29,30)15-17-4-2-1-3-5-17/h1-7,12-14,16,22H,8-11,15H2.
What are the key properties of 5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine?
5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine has a molecular weight of 460.96 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylsulfonylpiperazin-1-yl)-(4-chloro-2-fluorophenyl)methyl]pyrimidine is sourced from PubChem (CID 56669301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).