6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane

C16H18ClN3O2S — CID 143775051

IUPAC6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane
SMILESCC.CS(=O)(=O)c1ccccc1Nc1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C14H12ClN3O2S.C2H6/c1-21(19,20)12-5-3-2-4-10(12)17-11-8-13(15)18-14-9(11)6-7-16-14;1-2/h2-8H,1H3,(H2,16,17,18);1-2H3
InChIKeyIJGGUDFARNQJOL-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.39
Rot. Bonds3

About 6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane

6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane (PubChem CID 143775051) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane.

Molecular Properties

Compound Name6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane
PubChem CID143775051
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane
SMILESCC.CS(=O)(=O)c1ccccc1Nc1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C14H12ClN3O2S.C2H6/c1-21(19,20)12-5-3-2-4-10(12)17-11-8-13(15)18-14-9(11)6-7-16-14;1-2/h2-8H,1H3,(H2,16,17,18);1-2H3
InChIKeyIJGGUDFARNQJOL-UHFFFAOYSA-N
XLogP4.39
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane?
The IUPAC name of 6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane (CID 143775051) is 6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane.
What is the SMILES notation for 6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane?
The canonical SMILES for 6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane is CC.CS(=O)(=O)c1ccccc1Nc1cc(Cl)nc2[nH]ccc12.
What is the InChIKey of 6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane?
The InChIKey is IJGGUDFARNQJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S.C2H6/c1-21(19,20)12-5-3-2-4-10(12)17-11-8-13(15)18-14-9(11)6-7-16-14;1-2/h2-8H,1H3,(H2,16,17,18);1-2H3.
What are the key properties of 6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane?
6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane has a molecular weight of 351.86 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;ethane is sourced from PubChem (CID 143775051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).