2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide

C13H18N4O3S — CID 103194559

IUPAC2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide
SMILESNc1c(N2CCCC3C(=O)NCC32)cccc1S(N)(=O)=O
InChIInChI=1S/C13H18N4O3S/c14-12-9(4-1-5-11(12)21(15,19)20)17-6-2-3-8-10(17)7-16-13(8)18/h1,4-5,8,10H,2-3,6-7,14H2,(H,16,18)(H2,15,19,20)
InChIKeyHEFUKIHXMBWXAR-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.37
Rot. Bonds2

About 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide

2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide (PubChem CID 103194559) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide
PubChem CID103194559
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide
SMILESNc1c(N2CCCC3C(=O)NCC32)cccc1S(N)(=O)=O
InChIInChI=1S/C13H18N4O3S/c14-12-9(4-1-5-11(12)21(15,19)20)17-6-2-3-8-10(17)7-16-13(8)18/h1,4-5,8,10H,2-3,6-7,14H2,(H,16,18)(H2,15,19,20)
InChIKeyHEFUKIHXMBWXAR-UHFFFAOYSA-N
XLogP-0.37
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide
CID 115992914
1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196849
1-[(2-amino-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194290
4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194545
3-amino-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194435
1-(6-hydrazinyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198753
1-(5-amino-1,3-thiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194526
1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198659
1-(2-amino-3-sulfamoylphenyl)-N-methylpiperidine-2-carboxamide
CID 115992520
1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103384791
4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194519
5-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196045

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide?
The IUPAC name of 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide (CID 103194559) is 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide is Nc1c(N2CCCC3C(=O)NCC32)cccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide?
The InChIKey is HEFUKIHXMBWXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c14-12-9(4-1-5-11(12)21(15,19)20)17-6-2-3-8-10(17)7-16-13(8)18/h1,4-5,8,10H,2-3,6-7,14H2,(H,16,18)(H2,15,19,20).
What are the key properties of 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide?
2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenesulfonamide is sourced from PubChem (CID 103194559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).