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

C23H33N5O3S — CID 122340750

IUPAC4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)cc1C
InChIInChI=1S/C23H33N5O3S/c1-4-31-21-9-8-20(16-18(21)2)32(29,30)28-14-12-27(13-15-28)23-17-22(24-19(3)25-23)26-10-6-5-7-11-26/h8-9,16-17H,4-7,10-15H2,1-3H3
InChIKeyNOZGGQLLTIBEJO-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.99
Rot. Bonds6

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

4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine (PubChem CID 122340750) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
PubChem CID122340750
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)cc1C
InChIInChI=1S/C23H33N5O3S/c1-4-31-21-9-8-20(16-18(21)2)32(29,30)28-14-12-27(13-15-28)23-17-22(24-19(3)25-23)26-10-6-5-7-11-26/h8-9,16-17H,4-7,10-15H2,1-3H3
InChIKeyNOZGGQLLTIBEJO-UHFFFAOYSA-N
XLogP2.99
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.99
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-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896378
3-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341352
4-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 42473902
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 56699214
4-[4-(4-ethoxy-3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339883
4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297204
4-[4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 122344594
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 27653118
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340632
3-(3,5-dimethylpyrazol-1-yl)-6-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122339376
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345028

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine (CID 122340750) is 4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine is CCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)cc1C.
What is the InChIKey of 4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine?
The InChIKey is NOZGGQLLTIBEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-4-31-21-9-8-20(16-18(21)2)32(29,30)28-14-12-27(13-15-28)23-17-22(24-19(3)25-23)26-10-6-5-7-11-26/h8-9,16-17H,4-7,10-15H2,1-3H3.
What are the key properties of 4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine?
4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine has a molecular weight of 459.62 g/mol, XLogP of 2.99, 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-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine is sourced from PubChem (CID 122340750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).