6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide

C12H18N4O2S — CID 102683920

IUPAC6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(N2C[C@@H]3CCCN[C@@H]3C2)nc1
InChIInChI=1S/C12H18N4O2S/c13-19(17,18)10-3-4-12(15-6-10)16-7-9-2-1-5-14-11(9)8-16/h3-4,6,9,11,14H,1-2,5,7-8H2,(H2,13,17,18)/t9-,11+/m0/s1
InChIKeyIKSSTQKCGXVBBW-GXSJLCMTSA-N
MW282.37 g/mol
LogP-0.08
Rot. Bonds2

About 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide

6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide (PubChem CID 102683920) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide
PubChem CID102683920
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(N2C[C@@H]3CCCN[C@@H]3C2)nc1
InChIInChI=1S/C12H18N4O2S/c13-19(17,18)10-3-4-12(15-6-10)16-7-9-2-1-5-14-11(9)8-16/h3-4,6,9,11,14H,1-2,5,7-8H2,(H2,13,17,18)/t9-,11+/m0/s1
InChIKeyIKSSTQKCGXVBBW-GXSJLCMTSA-N
XLogP-0.08
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide with MolForge

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Related Compounds

6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxamide
CID 102683347
ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate
CID 102683581
6-pyrrolidin-1-ylpyridine-3-sulfonamide
CID 9115059
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459
(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683941
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-sulfonamide
CID 115314754
5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyrazine-2-carbonitrile
CID 102683740
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyrazine-2-carbonitrile
CID 102683355
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide
CID 102683477
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylbenzenesulfonamide
CID 102683870
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-methylbenzenesulfonamide
CID 102683428
6-(5-tert-butyl-2-pyridinyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 107875505

Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide (CID 102683920) is 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1ccc(N2C[C@@H]3CCCN[C@@H]3C2)nc1.
What is the InChIKey of 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide?
The InChIKey is IKSSTQKCGXVBBW-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H18N4O2S/c13-19(17,18)10-3-4-12(15-6-10)16-7-9-2-1-5-14-11(9)8-16/h3-4,6,9,11,14H,1-2,5,7-8H2,(H2,13,17,18)/t9-,11+/m0/s1.
What are the key properties of 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide?
6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide has a molecular weight of 282.37 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 102683920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).