4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine

C17H22ClN5O2S — CID 50945754

IUPAC4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
SMILESCCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H22ClN5O2S/c1-3-19-17-20-13(2)12-16(21-17)22-8-10-23(11-9-22)26(24,25)15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyDXXQSXMBQFTXRV-UHFFFAOYSA-N
MW395.92 g/mol
LogP2.38
Rot. Bonds5

About 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine

4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine (PubChem CID 50945754) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
PubChem CID50945754
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Name4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
SMILESCCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H22ClN5O2S/c1-3-19-17-20-13(2)12-16(21-17)22-8-10-23(11-9-22)26(24,25)15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyDXXQSXMBQFTXRV-UHFFFAOYSA-N
XLogP2.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine (CID 50945754) is 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine is CCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
The InChIKey is DXXQSXMBQFTXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-3-19-17-20-13(2)12-16(21-17)22-8-10-23(11-9-22)26(24,25)15-6-4-14(18)5-7-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine?
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine has a molecular weight of 395.92 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine is sourced from PubChem (CID 50945754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).