1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine

C29H33N5O3S — CID 69288613

IUPAC1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine
SMILESCOc1cc(CCc2ncc[nH]2)nc(-c2ccc(S(=O)(=O)N3CCN(c4c(C)cccc4C)CC3)cc2)c1
InChIInChI=1S/C29H33N5O3S/c1-21-5-4-6-22(2)29(21)33-15-17-34(18-16-33)38(35,36)26-10-7-23(8-11-26)27-20-25(37-3)19-24(32-27)9-12-28-30-13-14-31-28/h4-8,10-11,13-14,19-20H,9,12,15-18H2,1-3H3,(H,30,31)
InChIKeyVUHCBGVATPAPJK-UHFFFAOYSA-N
MW531.68 g/mol
LogP4.39
Rot. Bonds8

About 1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine

1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine (PubChem CID 69288613) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine
PubChem CID69288613
Molecular FormulaC29H33N5O3S
Molecular Weight531.68 g/mol
Exact Mass531.23
IUPAC Name1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine
SMILESCOc1cc(CCc2ncc[nH]2)nc(-c2ccc(S(=O)(=O)N3CCN(c4c(C)cccc4C)CC3)cc2)c1
InChIInChI=1S/C29H33N5O3S/c1-21-5-4-6-22(2)29(21)33-15-17-34(18-16-33)38(35,36)26-10-7-23(8-11-26)27-20-25(37-3)19-24(32-27)9-12-28-30-13-14-31-28/h4-8,10-11,13-14,19-20H,9,12,15-18H2,1-3H3,(H,30,31)
InChIKeyVUHCBGVATPAPJK-UHFFFAOYSA-N
XLogP4.39
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridine
CID 11786587
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781304
4-(3-methoxyphenyl)-6-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 53071564
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071560
4-imidazol-1-yl-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56700031
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517144
4-(4,5-dimethylimidazol-1-yl)-6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921466
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 91670238
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46081977

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine (CID 69288613) is 1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine is COc1cc(CCc2ncc[nH]2)nc(-c2ccc(S(=O)(=O)N3CCN(c4c(C)cccc4C)CC3)cc2)c1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine?
The InChIKey is VUHCBGVATPAPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-21-5-4-6-22(2)29(21)33-15-17-34(18-16-33)38(35,36)26-10-7-23(8-11-26)27-20-25(37-3)19-24(32-27)9-12-28-30-13-14-31-28/h4-8,10-11,13-14,19-20H,9,12,15-18H2,1-3H3,(H,30,31).
What are the key properties of 1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine?
1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine has a molecular weight of 531.68 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-[4-[6-[2-(1H-imidazol-2-yl)ethyl]-4-methoxy-2-pyridinyl]phenyl]sulfonylpiperazine is sourced from PubChem (CID 69288613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).