3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide

C20H28N4O5S — CID 99794658

IUPAC3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC[C@H]3C(=O)NC[C@@H]32)c1
InChIInChI=1S/C20H28N4O5S/c1-22(2)30(27,28)14-5-6-17(23-8-10-29-11-9-23)16(12-14)20(26)24-7-3-4-15-18(24)13-21-19(15)25/h5-6,12,15,18H,3-4,7-11,13H2,1-2H3,(H,21,25)/t15-,18+/m1/s1
InChIKeyTUIFBISUSSBDFJ-QAPCUYQASA-N
MW436.53 g/mol
LogP0.12
Rot. Bonds4

About 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide

3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide (PubChem CID 99794658) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
PubChem CID99794658
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC[C@H]3C(=O)NC[C@@H]32)c1
InChIInChI=1S/C20H28N4O5S/c1-22(2)30(27,28)14-5-6-17(23-8-10-29-11-9-23)16(12-14)20(26)24-7-3-4-15-18(24)13-21-19(15)25/h5-6,12,15,18H,3-4,7-11,13H2,1-2H3,(H,21,25)/t15-,18+/m1/s1
InChIKeyTUIFBISUSSBDFJ-QAPCUYQASA-N
XLogP0.12
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide with MolForge

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Related Compounds

(4aS,7aS)-1-(5-nitro-2-piperidin-1-ylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100699306
N,N-dimethyl-4-morpholin-4-yl-3-(piperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119400713
5-[cyclopropyl(methyl)sulfamoyl]-2-morpholin-4-ylbenzoic acid
CID 68839577
N-cyclohexyl-5-(diethylsulfamoyl)-N-methyl-2-morpholin-4-ylbenzamide
CID 30929978
N-(2-cyclopentylpyrazol-3-yl)-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
CID 25411559
1-(2-bromo-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274766
3-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
CID 55527467
(1-methoxy-1-oxopropan-2-yl) 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 22109188
3-[[(4-fluorobenzoyl)amino]carbamoyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
CID 55333895
3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
CID 55905673
[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 39964363
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 25357041

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide (CID 99794658) is 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC[C@H]3C(=O)NC[C@@H]32)c1.
What is the InChIKey of 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide?
The InChIKey is TUIFBISUSSBDFJ-QAPCUYQASA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-22(2)30(27,28)14-5-6-17(23-8-10-29-11-9-23)16(12-14)20(26)24-7-3-4-15-18(24)13-21-19(15)25/h5-6,12,15,18H,3-4,7-11,13H2,1-2H3,(H,21,25)/t15-,18+/m1/s1.
What are the key properties of 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide?
3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide has a molecular weight of 436.53 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 99794658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).