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

C20H23FN4O2S — CID 53145473

IUPAC3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(CCN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2cccnc21
InChIInChI=1S/C20H23FN4O2S/c1-23-15-16(19-6-3-8-22-20(19)23)7-9-24-10-12-25(13-11-24)28(26,27)18-5-2-4-17(21)14-18/h2-6,8,14-15H,7,9-13H2,1H3
InChIKeyKBWQBXHNNSYZHM-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.26
Rot. Bonds5

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

3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 53145473) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
PubChem CID53145473
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(CCN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2cccnc21
InChIInChI=1S/C20H23FN4O2S/c1-23-15-16(19-6-3-8-22-20(19)23)7-9-24-10-12-25(13-11-24)28(26,27)18-5-2-4-17(21)14-18/h2-6,8,14-15H,7,9-13H2,1H3
InChIKeyKBWQBXHNNSYZHM-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

1-[(4-Methylphenyl)sulfonyl]-4-(2-pyridinyl)piperazine
CID 735815
1-(4-Methylbenzenesulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484979
Imidazopyridine 12d
CID 5329350
Way-208466
CID 10337743
1-(Phenylsulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 44237012
N,N-Dimethyl-N-{2-[3-(1-naphthylsulfonyl)-1Hpyrrolo[2,3-b]pyridin-1-yl]ethyl}amine
CID 10407367
N-(2-{3-[(3-Fluorophenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}ethyl)-N-methylamine
CID 10449488
1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]pyridine
CID 67156504
Arylsulfonylpiperazine, 7
CID 44237015
Arylsulfonylpiperazine, 8
CID 44237016
Arylsulfonylpiperazine, 9
CID 44237017
Arylsulfonylpiperazine, 24
CID 44237027

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine (CID 53145473) is 3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine is Cn1cc(CCN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2cccnc21.
What is the InChIKey of 3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
The InChIKey is KBWQBXHNNSYZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-23-15-16(19-6-3-8-22-20(19)23)7-9-24-10-12-25(13-11-24)28(26,27)18-5-2-4-17(21)14-18/h2-6,8,14-15H,7,9-13H2,1H3.
What are the key properties of 3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine?
3-[2-[4-(3-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-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53145473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).