[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone

C20H21N3O3S — CID 156811312

IUPAC[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(C(=O)N4CCCCC4)cnc32)cc1
InChIInChI=1S/C20H21N3O3S/c1-15-5-7-18(8-6-15)27(25,26)23-12-9-16-13-17(14-21-19(16)23)20(24)22-10-3-2-4-11-22/h5-9,12-14H,2-4,10-11H2,1H3
InChIKeyUNPYVNZGBJASGO-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.21
Rot. Bonds3

About [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone

[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone (PubChem CID 156811312) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
PubChem CID156811312
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(C(=O)N4CCCCC4)cnc32)cc1
InChIInChI=1S/C20H21N3O3S/c1-15-5-7-18(8-6-15)27(25,26)23-12-9-16-13-17(14-21-19(16)23)20(24)22-10-3-2-4-11-22/h5-9,12-14H,2-4,10-11H2,1H3
InChIKeyUNPYVNZGBJASGO-UHFFFAOYSA-N
XLogP3.21
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone (CID 156811312) is [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone is Cc1ccc(S(=O)(=O)n2ccc3cc(C(=O)N4CCCCC4)cnc32)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is UNPYVNZGBJASGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-15-5-7-18(8-6-15)27(25,26)23-12-9-16-13-17(14-21-19(16)23)20(24)22-10-3-2-4-11-22/h5-9,12-14H,2-4,10-11H2,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone?
[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 383.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 156811312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).