4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine

C16H16ClF3N4O2S — CID 91631648

IUPAC4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H16ClF3N4O2S/c1-11-21-14(16(18,19)20)10-15(22-11)23-6-8-24(9-7-23)27(25,26)13-4-2-12(17)3-5-13/h2-5,10H,6-9H2,1H3
InChIKeyMPIKWPZAVRDWBY-UHFFFAOYSA-N
MW420.84 g/mol
LogP2.97
Rot. Bonds3

About 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine

4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine (PubChem CID 91631648) has the molecular formula C16H16ClF3N4O2S and a molecular weight of 420.84 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine
PubChem CID91631648
Molecular FormulaC16H16ClF3N4O2S
Molecular Weight420.84 g/mol
Exact Mass420.06
IUPAC Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H16ClF3N4O2S/c1-11-21-14(16(18,19)20)10-15(22-11)23-6-8-24(9-7-23)27(25,26)13-4-2-12(17)3-5-13/h2-5,10H,6-9H2,1H3
InChIKeyMPIKWPZAVRDWBY-UHFFFAOYSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine (CID 91631648) is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine is Cc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is MPIKWPZAVRDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O2S/c1-11-21-14(16(18,19)20)10-15(22-11)23-6-8-24(9-7-23)27(25,26)13-4-2-12(17)3-5-13/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine?
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 420.84 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 91631648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).