3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one

C16H16N2O3S — CID 134841081

IUPAC3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one
SMILESCN1C(=O)C(C)(CS(=O)(=O)c2ccccc2)c2cccnc21
InChIInChI=1S/C16H16N2O3S/c1-16(11-22(20,21)12-7-4-3-5-8-12)13-9-6-10-17-14(13)18(2)15(16)19/h3-10H,11H2,1-2H3
InChIKeyXITJQFSQIXWYIT-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.79
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one

3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one (PubChem CID 134841081) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one
PubChem CID134841081
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one
SMILESCN1C(=O)C(C)(CS(=O)(=O)c2ccccc2)c2cccnc21
InChIInChI=1S/C16H16N2O3S/c1-16(11-22(20,21)12-7-4-3-5-8-12)13-9-6-10-17-14(13)18(2)15(16)19/h3-10H,11H2,1-2H3
InChIKeyXITJQFSQIXWYIT-UHFFFAOYSA-N
XLogP1.79
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-pyridin-2-ylpropanamide
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CID 3163424
3-(benzenesulfonyl)-N-(4-methylpyridin-2-yl)propanamide
CID 3163451
3-cyclopentyl-2-(4-methanesulfonyl-phenyl)-N-pyridin-2-yl-propionamide
CID 22315084
1,3,3-trimethyl-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one
CID 14739554
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CID 68753075
1-Acetyl-5-{[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]sulfonyl}indoline
CID 3239374
2-(benzenesulfonyl)-N-(4-methylpyridin-2-yl)acetamide
CID 3160793
2-(4-Methylsulfonylphenyl)-3-pyridin-2-yl-1,3-thiazolidin-4-one
CID 134130536
2-(4-Methylsulfanylphenyl)-3-pyridin-2-yl-1,3-thiazolidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one (CID 134841081) is 3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one is CN1C(=O)C(C)(CS(=O)(=O)c2ccccc2)c2cccnc21.
What is the InChIKey of 3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one?
The InChIKey is XITJQFSQIXWYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-16(11-22(20,21)12-7-4-3-5-8-12)13-9-6-10-17-14(13)18(2)15(16)19/h3-10H,11H2,1-2H3.
What are the key properties of 3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one?
3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one has a molecular weight of 316.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 134841081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).