2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile

C25H21N5O3S — CID 55974240

IUPAC2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C25H21N5O3S/c26-16-18-6-1-2-7-19(18)20-8-3-4-9-21(20)25(31)29-12-14-30(15-13-29)34(32,33)23-17-28-24-22(23)10-5-11-27-24/h1-11,17H,12-15H2,(H,27,28)
InChIKeyJEVDKABGIOCZDB-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.25
Rot. Bonds4

About 2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile

2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile (PubChem CID 55974240) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile
PubChem CID55974240
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C25H21N5O3S/c26-16-18-6-1-2-7-19(18)20-8-3-4-9-21(20)25(31)29-12-14-30(15-13-29)34(32,33)23-17-28-24-22(23)10-5-11-27-24/h1-11,17H,12-15H2,(H,27,28)
InChIKeyJEVDKABGIOCZDB-UHFFFAOYSA-N
XLogP3.25
TPSA110.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile (CID 55974240) is 2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is JEVDKABGIOCZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c26-16-18-6-1-2-7-19(18)20-8-3-4-9-21(20)25(31)29-12-14-30(15-13-29)34(32,33)23-17-28-24-22(23)10-5-11-27-24/h1-11,17H,12-15H2,(H,27,28).
What are the key properties of 2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile?
2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 471.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 55974240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).