3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine

C20H23FN4O2S — CID 53145459

IUPAC3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(CCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2cccnc21
InChIInChI=1S/C20H23FN4O2S/c1-23-15-16(19-3-2-9-22-20(19)23)8-10-24-11-13-25(14-12-24)28(26,27)18-6-4-17(21)5-7-18/h2-7,9,15H,8,10-14H2,1H3
InChIKeyDXCKLRBZOBNKAU-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.26
Rot. Bonds5

About 3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine

3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 53145459) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
PubChem CID53145459
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(CCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2cccnc21
InChIInChI=1S/C20H23FN4O2S/c1-23-15-16(19-3-2-9-22-20(19)23)8-10-24-11-13-25(14-12-24)28(26,27)18-6-4-17(21)5-7-18/h2-7,9,15H,8,10-14H2,1H3
InChIKeyDXCKLRBZOBNKAU-UHFFFAOYSA-N
XLogP2.26
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
CID 53145476
3-[2-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine
CID 53145518
(2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone
CID 53145412
1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 110290651
(2-methoxyphenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone
CID 53145405
1-[3-(2-fluorophenyl)propyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 110602325
N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide
CID 53145554
1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 113074605
1-[2-(4-fluorophenyl)ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113074289
1-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 30705059
1-(4-chlorophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
CID 27175600
1-[4-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 110412144

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine (CID 53145459) is 3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine is Cn1cc(CCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2cccnc21.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
The InChIKey is DXCKLRBZOBNKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-23-15-16(19-3-2-9-22-20(19)23)8-10-24-11-13-25(14-12-24)28(26,27)18-6-4-17(21)5-7-18/h2-7,9,15H,8,10-14H2,1H3.
What are the key properties of 3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine has a molecular weight of 402.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53145459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).