2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine

C22H31N5O3S — CID 27653118

IUPAC2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)cc1
InChIInChI=1S/C22H31N5O3S/c1-3-30-19-7-9-20(10-8-19)31(28,29)27-15-13-26(14-16-27)22-23-18(2)17-21(24-22)25-11-5-4-6-12-25/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyOARUMALAMKTLNK-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.68
Rot. Bonds6

About 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine (PubChem CID 27653118) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
PubChem CID27653118
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)cc1
InChIInChI=1S/C22H31N5O3S/c1-3-30-19-7-9-20(10-8-19)31(28,29)27-15-13-26(14-16-27)22-23-18(2)17-21(24-22)25-11-5-4-6-12-25/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyOARUMALAMKTLNK-UHFFFAOYSA-N
XLogP2.68
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339882
4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339883
2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 27652034
4-methyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
CID 53093497
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 27653130
1-[4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 122333204
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 44826825
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946798
2-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333152
4-ethoxy-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 71807436
4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 122340750
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-propan-2-yloxypyrimidine
CID 42474139

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine?
The IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine (CID 27653118) is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine is CCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine?
The InChIKey is OARUMALAMKTLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-3-30-19-7-9-20(10-8-19)31(28,29)27-15-13-26(14-16-27)22-23-18(2)17-21(24-22)25-11-5-4-6-12-25/h7-10,17H,3-6,11-16H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine?
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine has a molecular weight of 445.59 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine is sourced from PubChem (CID 27653118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).