formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile

C19H19N5O4S — CID 158156251

IUPACformic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)n1cc(N2CCNCC2)c2ncccc21.O=CO
InChIInChI=1S/C18H17N5O2S.CH2O2/c19-12-14-4-1-2-6-17(14)26(24,25)23-13-16(22-10-8-20-9-11-22)18-15(23)5-3-7-21-18;2-1-3/h1-7,13,20H,8-11H2;1H,(H,2,3)
InChIKeyFVSLYQISMYNEJA-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.26
Rot. Bonds3

About formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile

formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile (PubChem CID 158156251) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Nameformic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
PubChem CID158156251
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Nameformic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)n1cc(N2CCNCC2)c2ncccc21.O=CO
InChIInChI=1S/C18H17N5O2S.CH2O2/c19-12-14-4-1-2-6-17(14)26(24,25)23-13-16(22-10-8-20-9-11-22)18-15(23)5-3-7-21-18;2-1-3/h1-7,13,20H,8-11H2;1H,(H,2,3)
InChIKeyFVSLYQISMYNEJA-UHFFFAOYSA-N
XLogP1.26
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile?
The IUPAC name of formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile (CID 158156251) is formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)n1cc(N2CCNCC2)c2ncccc21.O=CO.
What is the InChIKey of formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile?
The InChIKey is FVSLYQISMYNEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S.CH2O2/c19-12-14-4-1-2-6-17(14)26(24,25)23-13-16(22-10-8-20-9-11-22)18-15(23)5-3-7-21-18;2-1-3/h1-7,13,20H,8-11H2;1H,(H,2,3).
What are the key properties of formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile?
formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile has a molecular weight of 413.46 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 158156251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).