4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide

C16H23N3O3S — CID 136581329

IUPAC4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C)C[C@H]3C2)cc1
InChIInChI=1S/C16H23N3O3S/c1-3-17-23(21,22)15-6-4-12(5-7-15)16(20)19-10-13-8-18(2)9-14(13)11-19/h4-7,13-14,17H,3,8-11H2,1-2H3/t13-,14+
InChIKeyLRRPVBNMCQYIDU-OKILXGFUSA-N
MW337.45 g/mol
LogP0.62
Rot. Bonds4

About 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide

4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide (PubChem CID 136581329) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide
PubChem CID136581329
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C)C[C@H]3C2)cc1
InChIInChI=1S/C16H23N3O3S/c1-3-17-23(21,22)15-6-4-12(5-7-15)16(20)19-10-13-8-18(2)9-14(13)11-19/h4-7,13-14,17H,3,8-11H2,1-2H3/t13-,14+
InChIKeyLRRPVBNMCQYIDU-OKILXGFUSA-N
XLogP0.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide with MolForge

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Related Compounds

4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
N-ethyl-4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 32771990
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylphenyl)methanone
CID 121451670
2-[[4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl]sulfonylamino]-N-methylacetamide
CID 70716058
N-ethyl-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 56534024
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride
CID 154896291
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride
CID 154897597
(3-ethoxyazetidin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 136545401
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
CID 55956481
N-ethyl-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226582
N-[4-(ethylsulfamoyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17224011

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide (CID 136581329) is 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CN(C)C[C@H]3C2)cc1.
What is the InChIKey of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide?
The InChIKey is LRRPVBNMCQYIDU-OKILXGFUSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-17-23(21,22)15-6-4-12(5-7-15)16(20)19-10-13-8-18(2)9-14(13)11-19/h4-7,13-14,17H,3,8-11H2,1-2H3/t13-,14+.
What are the key properties of 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide?
4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide has a molecular weight of 337.45 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 136581329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).