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

C14H19N3O3S — CID 103194307

IUPAC1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C14H19N3O3S/c1-9-4-5-10(15)7-13(9)21(19,20)17-6-2-3-11-12(17)8-16-14(11)18/h4-5,7,11-12H,2-3,6,8,15H2,1H3,(H,16,18)
InChIKeyQXPAFMIZCYOFEV-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.48
Rot. Bonds2

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

1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194307) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194307
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C14H19N3O3S/c1-9-4-5-10(15)7-13(9)21(19,20)17-6-2-3-11-12(17)8-16-14(11)18/h4-5,7,11-12H,2-3,6,8,15H2,1H3,(H,16,18)
InChIKeyQXPAFMIZCYOFEV-UHFFFAOYSA-N
XLogP0.48
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(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
1-[(2-chloro-3-pyridinyl)sulfonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195192
4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600786
1-(3-bromophenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197720
4-methyl-3-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylaniline
CID 61128133
4-methyl-3-(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylaniline
CID 61108236
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
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 43093346

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194307) is 1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(N)cc1S(=O)(=O)N1CCCC2C(=O)NCC21.
What is the InChIKey of 1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QXPAFMIZCYOFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-9-4-5-10(15)7-13(9)21(19,20)17-6-2-3-11-12(17)8-16-14(11)18/h4-5,7,11-12H,2-3,6,8,15H2,1H3,(H,16,18).
What are the key properties of 1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 309.39 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-methylphenyl)sulfonyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).