N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide

C21H31N3O4S — CID 146118371

IUPACN-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide
SMILESC[C@H]1C[C@@H]2[C@@H](CC(=O)N2CCN2CCOCC2)[C@@H]1CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H31N3O4S/c1-16-13-20-18(14-21(25)24(20)8-7-23-9-11-28-12-10-23)19(16)15-22-29(26,27)17-5-3-2-4-6-17/h2-6,16,18-20,22H,7-15H2,1H3/t16-,18-,19+,20+/m0/s1
InChIKeyXDKSOMHSIYUMGD-IJXRJRJASA-N
MW421.56 g/mol
LogP1.17
Rot. Bonds7

About N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide

N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide (PubChem CID 146118371) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide
PubChem CID146118371
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide
SMILESC[C@H]1C[C@@H]2[C@@H](CC(=O)N2CCN2CCOCC2)[C@@H]1CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H31N3O4S/c1-16-13-20-18(14-21(25)24(20)8-7-23-9-11-28-12-10-23)19(16)15-22-29(26,27)17-5-3-2-4-6-17/h2-6,16,18-20,22H,7-15H2,1H3/t16-,18-,19+,20+/m0/s1
InChIKeyXDKSOMHSIYUMGD-IJXRJRJASA-N
XLogP1.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]-2-methoxyacetamide
CID 146118356
N-[2-(benzenesulfonamido)ethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 113053710
2-(benzenesulfonamido)-N-(2-morpholin-4-ylethyl)acetamide
CID 110285207
4-(benzenesulfonamidomethyl)-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
CID 20968626
(3aS,6aR)-1-benzyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124788674
(2S,3S)-1-(2-morpholin-4-ylethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217776
2-methyl-3-(2-morpholin-4-ylethyl)-5-phenylimidazolidin-4-one
CID 83245208
5-(benzenesulfonyl)-2-methoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 25180258
4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine
CID 57430502
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]benzenesulfonamide
CID 47114338
(3R)-3-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9186449
N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203502

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide (CID 146118371) is N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide is C[C@H]1C[C@@H]2[C@@H](CC(=O)N2CCN2CCOCC2)[C@@H]1CNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide?
The InChIKey is XDKSOMHSIYUMGD-IJXRJRJASA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-16-13-20-18(14-21(25)24(20)8-7-23-9-11-28-12-10-23)19(16)15-22-29(26,27)17-5-3-2-4-6-17/h2-6,16,18-20,22H,7-15H2,1H3/t16-,18-,19+,20+/m0/s1.
What are the key properties of N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide?
N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide has a molecular weight of 421.56 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,5S,6aR)-5-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 146118371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).