4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine

C22H30FN5O3S — CID 122339883

IUPAC4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)cc1F
InChIInChI=1S/C22H30FN5O3S/c1-3-31-20-8-7-18(16-19(20)23)32(29,30)28-13-11-26(12-14-28)21-15-17(2)24-22(25-21)27-9-5-4-6-10-27/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyXNSVVHOVIKKPLE-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.82
Rot. Bonds6

About 4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine

4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine (PubChem CID 122339883) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
PubChem CID122339883
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)cc1F
InChIInChI=1S/C22H30FN5O3S/c1-3-31-20-8-7-18(16-19(20)23)32(29,30)28-13-11-26(12-14-28)21-15-17(2)24-22(25-21)27-9-5-4-6-10-27/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyXNSVVHOVIKKPLE-UHFFFAOYSA-N
XLogP2.82
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.82
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
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 27653118
2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 27652034
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946798
4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 122340750
4-methyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
CID 53093497
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339868
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946303
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50945548
2-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 50945939
4-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 122339651
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345577

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine (CID 122339883) is 4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine is CCOc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)cc1F.
What is the InChIKey of 4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine?
The InChIKey is XNSVVHOVIKKPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3S/c1-3-31-20-8-7-18(16-19(20)23)32(29,30)28-13-11-26(12-14-28)21-15-17(2)24-22(25-21)27-9-5-4-6-10-27/h7-8,15-16H,3-6,9-14H2,1-2H3.
What are the key properties of 4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine?
4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine has a molecular weight of 463.58 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine is sourced from PubChem (CID 122339883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).