2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile

C18H16ClN5O2S — CID 133298338

IUPAC2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1Cl
InChIInChI=1S/C18H16ClN5O2S/c19-16-10-14(4-3-13(16)11-20)23-6-8-24(9-7-23)27(25,26)17-12-22-18-15(17)2-1-5-21-18/h1-5,10,12H,6-9H2,(H,21,22)
InChIKeyKPMIHUAYRWMNBO-UHFFFAOYSA-N
MW401.88 g/mol
LogP2.60
Rot. Bonds3

About 2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile

2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile (PubChem CID 133298338) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile
PubChem CID133298338
Molecular FormulaC18H16ClN5O2S
Molecular Weight401.88 g/mol
Exact Mass401.07
IUPAC Name2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1Cl
InChIInChI=1S/C18H16ClN5O2S/c19-16-10-14(4-3-13(16)11-20)23-6-8-24(9-7-23)27(25,26)17-12-22-18-15(17)2-1-5-21-18/h1-5,10,12H,6-9H2,(H,21,22)
InChIKeyKPMIHUAYRWMNBO-UHFFFAOYSA-N
XLogP2.60
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068629
2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 55974240
3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 133271623
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 55132702
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
CID 63845027
5-methyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-1,3-thiazole
CID 133349069
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-3-amine
CID 61168849
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 66212008
2-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 55975529
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
3-(3,5-dimethylpiperazin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 63874430

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile (CID 133298338) is 2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile?
The InChIKey is KPMIHUAYRWMNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c19-16-10-14(4-3-13(16)11-20)23-6-8-24(9-7-23)27(25,26)17-12-22-18-15(17)2-1-5-21-18/h1-5,10,12H,6-9H2,(H,21,22).
What are the key properties of 2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile?
2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile has a molecular weight of 401.88 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133298338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).