2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide

C17H23N3O3S — CID 136589304

IUPAC2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C#N)cc1N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C17H23N3O3S/c1-23-8-7-19-24(21,22)17-6-5-13(10-18)9-16(17)20-11-14-3-2-4-15(14)12-20/h5-6,9,14-15,19H,2-4,7-8,11-12H2,1H3/t14-,15+
InChIKeyOHRGOPCKYCEZDU-GASCZTMLSA-N
MW349.46 g/mol
LogP1.72
Rot. Bonds6

About 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide

2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 136589304) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID136589304
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C#N)cc1N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C17H23N3O3S/c1-23-8-7-19-24(21,22)17-6-5-13(10-18)9-16(17)20-11-14-3-2-4-15(14)12-20/h5-6,9,14-15,19H,2-4,7-8,11-12H2,1H3/t14-,15+
InChIKeyOHRGOPCKYCEZDU-GASCZTMLSA-N
XLogP1.72
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide with MolForge

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Related Compounds

4-cyano-N-(2-ethoxyethyl)-2-(3-methoxypropylamino)benzenesulfonamide
CID 136575017
4-cyano-N-cyclopentyl-2-(3-methoxypropylamino)benzenesulfonamide
CID 136575021
3-methoxy-4-(2-methoxyethylsulfamoylamino)benzonitrile
CID 114815180
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989243
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998772
2-chloro-4-cyano-N-[2-(3-methylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 136521741
3-(2-methoxyethylsulfamoylamino)-4-methylbenzonitrile
CID 114815107
4-cyano-2-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990968
4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide
CID 103080918
4-cyano-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120876015
4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide (CID 136589304) is 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(C#N)cc1N1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is OHRGOPCKYCEZDU-GASCZTMLSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-23-8-7-19-24(21,22)17-6-5-13(10-18)9-16(17)20-11-14-3-2-4-15(14)12-20/h5-6,9,14-15,19H,2-4,7-8,11-12H2,1H3/t14-,15+.
What are the key properties of 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide?
2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 349.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-cyano-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 136589304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).