3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide

C18H27N3O3S — CID 120655575

IUPAC3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C18H27N3O3S/c1-4-21(5-2)25(23,24)16-7-6-13(3)17(8-16)18(22)20-11-14-9-19-10-15(14)12-20/h6-8,14-15,19H,4-5,9-12H2,1-3H3/t14-,15+
InChIKeyUWOBAFGPGPGKDX-GASCZTMLSA-N
MW365.50 g/mol
LogP1.32
Rot. Bonds5

About 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide

3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide (PubChem CID 120655575) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
PubChem CID120655575
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C18H27N3O3S/c1-4-21(5-2)25(23,24)16-7-6-13(3)17(8-16)18(22)20-11-14-9-19-10-15(14)12-20/h6-8,14-15,19H,4-5,9-12H2,1-3H3/t14-,15+
InChIKeyUWOBAFGPGPGKDX-GASCZTMLSA-N
XLogP1.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide with MolForge

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Related Compounds

3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 9295040
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119239
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 120656528
N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559116
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-fluoro-2-methylphenyl)methanone
CID 66211217
N,N-diethyl-4-methyl-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340112
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 119517905
2-[4-[5-(diethylsulfamoyl)-2-methylbenzoyl]morpholin-2-yl]acetic acid
CID 119248737
5-(diethylsulfamoyl)-N,N-diethyl-2-methylbenzamide
CID 78777279
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
3-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-N,N-diethyl-4-methylbenzenesulfonamide
CID 131962993
N-(2-aminoethyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119382998

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide (CID 120655575) is 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
The InChIKey is UWOBAFGPGPGKDX-GASCZTMLSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-4-21(5-2)25(23,24)16-7-6-13(3)17(8-16)18(22)20-11-14-9-19-10-15(14)12-20/h6-8,14-15,19H,4-5,9-12H2,1-3H3/t14-,15+.
What are the key properties of 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide has a molecular weight of 365.50 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 120655575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).