2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine

C27H31N5O2S — CID 50830748

IUPAC2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine
SMILESCC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4cccnc4n3-c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N5O2S/c1-21(2)19-22-10-12-24(13-11-22)35(33,34)31-17-15-30(16-18-31)20-26-29-25-9-6-14-28-27(25)32(26)23-7-4-3-5-8-23/h3-14,21H,15-20H2,1-2H3
InChIKeyOYQHMBOWLXTVEY-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.13
Rot. Bonds7

About 2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine

2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine (PubChem CID 50830748) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine
PubChem CID50830748
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine
SMILESCC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4cccnc4n3-c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N5O2S/c1-21(2)19-22-10-12-24(13-11-22)35(33,34)31-17-15-30(16-18-31)20-26-29-25-9-6-14-28-27(25)32(26)23-7-4-3-5-8-23/h3-14,21H,15-20H2,1-2H3
InChIKeyOYQHMBOWLXTVEY-UHFFFAOYSA-N
XLogP4.13
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-fluorophenyl)-2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine
CID 46389172
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethylphenyl)imidazo[4,5-b]pyridine
CID 46389100
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
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-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine
CID 50830745
2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(4-methylphenyl)imidazo[4,5-b]pyridine
CID 50830738
N-butan-2-yl-4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carboxamide
CID 50830761
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine (CID 50830748) is 2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine is CC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4cccnc4n3-c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine?
The InChIKey is OYQHMBOWLXTVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-21(2)19-22-10-12-24(13-11-22)35(33,34)31-17-15-30(16-18-31)20-26-29-25-9-6-14-28-27(25)32(26)23-7-4-3-5-8-23/h3-14,21H,15-20H2,1-2H3.
What are the key properties of 2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine?
2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine has a molecular weight of 489.65 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3-phenylimidazo[4,5-b]pyridine is sourced from PubChem (CID 50830748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).