2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C14H17ClFNO2S — CID 115562788

IUPAC2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1ccc(CCl)cc1F)N1CC2CCCC2C1
InChIInChI=1S/C14H17ClFNO2S/c15-7-10-4-5-14(13(16)6-10)20(18,19)17-8-11-2-1-3-12(11)9-17/h4-6,11-12H,1-3,7-9H2
InChIKeyHWWAHWQUYGSBKL-UHFFFAOYSA-N
MW317.81 g/mol
LogP2.99
Rot. Bonds3

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

2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 115562788) has the molecular formula C14H17ClFNO2S and a molecular weight of 317.81 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID115562788
Molecular FormulaC14H17ClFNO2S
Molecular Weight317.81 g/mol
Exact Mass317.07
IUPAC Name2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1ccc(CCl)cc1F)N1CC2CCCC2C1
InChIInChI=1S/C14H17ClFNO2S/c15-7-10-4-5-14(13(16)6-10)20(18,19)17-8-11-2-1-3-12(11)9-17/h4-6,11-12H,1-3,7-9H2
InChIKeyHWWAHWQUYGSBKL-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 105118472
2-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562774
2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562815
4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine
CID 79177458
4-(chloromethyl)-2-fluorobenzenesulfonyl fluoride
CID 165465640
[4-[3-(dimethylamino)piperidin-1-yl]sulfonyl-3-fluorophenyl]methanol
CID 79178793
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-fluorophenyl]methanol
CID 104961473
(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598576
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
(3S,4R)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79410117
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-6-fluoroaniline
CID 115558804
3-(chloromethyl)-1-(2,4-difluorophenyl)sulfonylpyrrolidine
CID 63400627

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 115562788) is 2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(c1ccc(CCl)cc1F)N1CC2CCCC2C1.
What is the InChIKey of 2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is HWWAHWQUYGSBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2S/c15-7-10-4-5-14(13(16)6-10)20(18,19)17-8-11-2-1-3-12(11)9-17/h4-6,11-12H,1-3,7-9H2.
What are the key properties of 2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 317.81 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 115562788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).