3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile

C18H19N5O2S — CID 71026717

IUPAC3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CC(N3CCNCC3)c3ncccc32)c1
InChIInChI=1S/C18H19N5O2S/c19-12-14-3-1-4-15(11-14)26(24,25)23-13-17(22-9-7-20-8-10-22)18-16(23)5-2-6-21-18/h1-6,11,17,20H,7-10,13H2
InChIKeyCKHAYKWXJNGODC-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.11
Rot. Bonds3

About 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile

3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile (PubChem CID 71026717) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile
PubChem CID71026717
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CC(N3CCNCC3)c3ncccc32)c1
InChIInChI=1S/C18H19N5O2S/c19-12-14-3-1-4-15(11-14)26(24,25)23-13-17(22-9-7-20-8-10-22)18-16(23)5-2-6-21-18/h1-6,11,17,20H,7-10,13H2
InChIKeyCKHAYKWXJNGODC-UHFFFAOYSA-N
XLogP1.11
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile?
The IUPAC name of 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile (CID 71026717) is 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile?
The canonical SMILES for 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2CC(N3CCNCC3)c3ncccc32)c1.
What is the InChIKey of 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile?
The InChIKey is CKHAYKWXJNGODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c19-12-14-3-1-4-15(11-14)26(24,25)23-13-17(22-9-7-20-8-10-22)18-16(23)5-2-6-21-18/h1-6,11,17,20H,7-10,13H2.
What are the key properties of 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile?
3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile has a molecular weight of 369.45 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 71026717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).