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

C13H16BrN3O3S — CID 103194265

IUPAC1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ccc(S(=O)(=O)N2CCCC3C(=O)NCC32)cc1Br
InChIInChI=1S/C13H16BrN3O3S/c14-10-6-8(3-4-11(10)15)21(19,20)17-5-1-2-9-12(17)7-16-13(9)18/h3-4,6,9,12H,1-2,5,7,15H2,(H,16,18)
InChIKeyVWUWHTRWYBQETQ-UHFFFAOYSA-N
MW374.26 g/mol
LogP0.93
Rot. Bonds2

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

1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194265) has the molecular formula C13H16BrN3O3S and a molecular weight of 374.26 g/mol. Its IUPAC name is 1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194265
Molecular FormulaC13H16BrN3O3S
Molecular Weight374.26 g/mol
Exact Mass373.01
IUPAC Name1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ccc(S(=O)(=O)N2CCCC3C(=O)NCC32)cc1Br
InChIInChI=1S/C13H16BrN3O3S/c14-10-6-8(3-4-11(10)15)21(19,20)17-5-1-2-9-12(17)7-16-13(9)18/h3-4,6,9,12H,1-2,5,7,15H2,(H,16,18)
InChIKeyVWUWHTRWYBQETQ-UHFFFAOYSA-N
XLogP0.93
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197720
1-(4-amino-2-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194300
1-(4-fluorophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195191
1-[(5-bromo-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197733
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)sulfonyl]benzonitrile
CID 103195778
1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194307
1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194290
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-2-methylaniline
CID 65319145
4-(4-amino-3-bromophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66063444
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-bromo-4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 106610949
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194265) is 1-(4-amino-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-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Nc1ccc(S(=O)(=O)N2CCCC3C(=O)NCC32)cc1Br.
What is the InChIKey of 1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is VWUWHTRWYBQETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3S/c14-10-6-8(3-4-11(10)15)21(19,20)17-5-1-2-9-12(17)7-16-13(9)18/h3-4,6,9,12H,1-2,5,7,15H2,(H,16,18).
What are the key properties of 1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 374.26 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).