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

C16H22ClNO2S — CID 115562776

IUPAC2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCCc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1CCl
InChIInChI=1S/C16H22ClNO2S/c1-2-12-6-7-16(8-15(12)9-17)21(19,20)18-10-13-4-3-5-14(13)11-18/h6-8,13-14H,2-5,9-11H2,1H3
InChIKeyZWXUPTIXLMHOTO-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.41
Rot. Bonds4

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

2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 115562776) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID115562776
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Name2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCCc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1CCl
InChIInChI=1S/C16H22ClNO2S/c1-2-12-6-7-16(8-15(12)9-17)21(19,20)18-10-13-4-3-5-14(13)11-18/h6-8,13-14H,2-5,9-11H2,1H3
InChIKeyZWXUPTIXLMHOTO-UHFFFAOYSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562815
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine
CID 83218804
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134367202
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine
CID 107091042
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
(3S)-1-(3,4-diethylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 86814826
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
CID 115558795
4-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-1,2,6-trimethylpiperazine
CID 114540950
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107422312
(3S)-1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 107212087

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 115562776) is 2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CCc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1CCl.
What is the InChIKey of 2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is ZWXUPTIXLMHOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-2-12-6-7-16(8-15(12)9-17)21(19,20)18-10-13-4-3-5-14(13)11-18/h6-8,13-14H,2-5,9-11H2,1H3.
What are the key properties of 2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 327.88 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 115562776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).