3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine

C21H24F3N5O4S — CID 20955854

IUPAC3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCn3c(C(F)(F)F)nc4cccnc43)CC2)cc1OC
InChIInChI=1S/C21H24F3N5O4S/c1-32-17-6-5-15(14-18(17)33-2)34(30,31)28-11-8-27(9-12-28)10-13-29-19-16(4-3-7-25-19)26-20(29)21(22,23)24/h3-7,14H,8-13H2,1-2H3
InChIKeyJJRLOTLNBCWLNK-UHFFFAOYSA-N
MW499.52 g/mol
LogP2.47
Rot. Bonds7

About 3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine

3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 20955854) has the molecular formula C21H24F3N5O4S and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID20955854
Molecular FormulaC21H24F3N5O4S
Molecular Weight499.52 g/mol
Exact Mass499.15
IUPAC Name3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCn3c(C(F)(F)F)nc4cccnc43)CC2)cc1OC
InChIInChI=1S/C21H24F3N5O4S/c1-32-17-6-5-15(14-18(17)33-2)34(30,31)28-11-8-27(9-12-28)10-13-29-19-16(4-3-7-25-19)26-20(29)21(22,23)24/h3-7,14H,8-13H2,1-2H3
InChIKeyJJRLOTLNBCWLNK-UHFFFAOYSA-N
XLogP2.47
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 20955853
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]-2-ethylimidazo[4,5-b]pyridine
CID 46344283
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561393
3-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridine
CID 46286770
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 113073624
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 56521180
1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
CID 53004172
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 9300907
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 9021288
2-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(furan-2-yl)-1,3-thiazole
CID 30463798

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 20955854) is 3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine is COc1ccc(S(=O)(=O)N2CCN(CCn3c(C(F)(F)F)nc4cccnc43)CC2)cc1OC.
What is the InChIKey of 3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is JJRLOTLNBCWLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4S/c1-32-17-6-5-15(14-18(17)33-2)34(30,31)28-11-8-27(9-12-28)10-13-29-19-16(4-3-7-25-19)26-20(29)21(22,23)24/h3-7,14H,8-13H2,1-2H3.
What are the key properties of 3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine?
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 499.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 20955854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).