2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine

C27H31N5O2S — CID 46389100

IUPAC2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine
SMILESCCc1ccc(-n2c(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)nc3cccnc32)cc1
InChIInChI=1S/C27H31N5O2S/c1-4-22-8-10-23(11-9-22)32-26(29-25-6-5-13-28-27(25)32)19-30-14-16-31(17-15-30)35(33,34)24-12-7-20(2)21(3)18-24/h5-13,18H,4,14-17,19H2,1-3H3
InChIKeyPYQYIIRZROOQBF-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.11
Rot. Bonds6

About 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine

2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine (PubChem CID 46389100) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine
PubChem CID46389100
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine
SMILESCCc1ccc(-n2c(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)nc3cccnc32)cc1
InChIInChI=1S/C27H31N5O2S/c1-4-22-8-10-23(11-9-22)32-26(29-25-6-5-13-28-27(25)32)19-30-14-16-31(17-15-30)35(33,34)24-12-7-20(2)21(3)18-24/h5-13,18H,4,14-17,19H2,1-3H3
InChIKeyPYQYIIRZROOQBF-UHFFFAOYSA-N
XLogP4.11
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-3-(4-methylphenyl)imidazo[4,5-b]pyridine
CID 50794270
2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine
CID 50830748
2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(4-methylphenyl)imidazo[4,5-b]pyridine
CID 50830738
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine
CID 46389083
2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine
CID 50830739
2-[[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-methylphenyl)imidazo[4,5-b]pyridine
CID 46389154
3-(3-fluorophenyl)-2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine
CID 46389172
3-(3-fluorophenyl)-2-[[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine
CID 46389166
2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine
CID 46389164
N-[(2S)-butan-2-yl]-4-[[3-(4-ethylphenyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazine-1-carboxamide
CID 95089700
1-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075942
2-[[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine
CID 50830745

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine (CID 46389100) is 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine is CCc1ccc(-n2c(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)nc3cccnc32)cc1.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine?
The InChIKey is PYQYIIRZROOQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-4-22-8-10-23(11-9-22)32-26(29-25-6-5-13-28-27(25)32)19-30-14-16-31(17-15-30)35(33,34)24-12-7-20(2)21(3)18-24/h5-13,18H,4,14-17,19H2,1-3H3.
What are the key properties of 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine?
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine has a molecular weight of 489.65 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 46389100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).