(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C13H15F2NO2S — CID 173069403

IUPAC(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C13H15F2NO2S/c14-12-5-4-11(6-13(12)15)19(17,18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8H2/t9-,10+
InChIKeyAHTPRYYRZTVNIA-AOOOYVTPSA-N
MW287.33 g/mol
LogP2.39
Rot. Bonds2

About (3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 173069403) has the molecular formula C13H15F2NO2S and a molecular weight of 287.33 g/mol. Its IUPAC name is (3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID173069403
Molecular FormulaC13H15F2NO2S
Molecular Weight287.33 g/mol
Exact Mass287.08
IUPAC Name(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C13H15F2NO2S/c14-12-5-4-11(6-13(12)15)19(17,18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8H2/t9-,10+
InChIKeyAHTPRYYRZTVNIA-AOOOYVTPSA-N
XLogP2.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
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2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
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CID 107422312
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CID 90594332
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CID 79868603
5-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-fluorobenzonitrile
CID 120583854
2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 173069403) is (3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(c1ccc(F)c(F)c1)N1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of (3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is AHTPRYYRZTVNIA-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H15F2NO2S/c14-12-5-4-11(6-13(12)15)19(17,18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8H2/t9-,10+.
What are the key properties of (3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 287.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 173069403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).