1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C13H15BrN2O3S — CID 103197720

IUPAC1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O3S/c14-9-3-1-4-10(7-9)20(18,19)16-6-2-5-11-12(16)8-15-13(11)17/h1,3-4,7,11-12H,2,5-6,8H2,(H,15,17)
InChIKeyVZFNHSFWGBHORK-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.35
Rot. Bonds2

About 1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103197720) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103197720
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O3S/c14-9-3-1-4-10(7-9)20(18,19)16-6-2-5-11-12(16)8-15-13(11)17/h1,3-4,7,11-12H,2,5-6,8H2,(H,15,17)
InChIKeyVZFNHSFWGBHORK-UHFFFAOYSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile
CID 103195778
1-[(5-bromo-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197733
1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194265
1-(4-fluorophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195191
(4aS,8aS)-1-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926523
1-(4-amino-2-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194300
1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194290
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437
4-[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 60727492
1-[(2-chloro-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195192
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988893
1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194307

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103197720) is 1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NCC2C1CCCN2S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is VZFNHSFWGBHORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c14-9-3-1-4-10(7-9)20(18,19)16-6-2-5-11-12(16)8-15-13(11)17/h1,3-4,7,11-12H,2,5-6,8H2,(H,15,17).
What are the key properties of 1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 359.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103197720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).