5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline

C14H20N2O3S — CID 115558795

IUPAC5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1N
InChIInChI=1S/C14H20N2O3S/c1-19-14-6-5-12(7-13(14)15)20(17,18)16-8-10-3-2-4-11(10)9-16/h5-7,10-11H,2-4,8-9,15H2,1H3
InChIKeyRBEUVDSNYFGZFM-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.70
Rot. Bonds3

About 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline (PubChem CID 115558795) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
PubChem CID115558795
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1N
InChIInChI=1S/C14H20N2O3S/c1-19-14-6-5-12(7-13(14)15)20(17,18)16-8-10-3-2-4-11(10)9-16/h5-7,10-11H,2-4,8-9,15H2,1H3
InChIKeyRBEUVDSNYFGZFM-UHFFFAOYSA-N
XLogP1.70
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623894
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methoxyaniline
CID 62937387
2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583978
1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106667237
5-(4-ethylpiperazin-1-yl)sulfonyl-2-methoxyaniline
CID 29040961
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline
CID 82845652
2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 81438019
2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylaniline
CID 3543051
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline
CID 62886601
2-methoxy-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407928

Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline (CID 115558795) is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline is COc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1N.
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline?
The InChIKey is RBEUVDSNYFGZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-14-6-5-12(7-13(14)15)20(17,18)16-8-10-3-2-4-11(10)9-16/h5-7,10-11H,2-4,8-9,15H2,1H3.
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline?
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline has a molecular weight of 296.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline is sourced from PubChem (CID 115558795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).