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

C16H22ClNO2S — CID 115562815

IUPAC2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCCc1ccc(CCl)cc1S(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C16H22ClNO2S/c1-2-13-7-6-12(9-17)8-16(13)21(19,20)18-10-14-4-3-5-15(14)11-18/h6-8,14-15H,2-5,9-11H2,1H3
InChIKeyVWLOJIBRBBJJMN-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.41
Rot. Bonds4

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

2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 115562815) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID115562815
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Name2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCCc1ccc(CCl)cc1S(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C16H22ClNO2S/c1-2-13-7-6-12(9-17)8-16(13)21(19,20)18-10-14-4-3-5-15(14)11-18/h6-8,14-15H,2-5,9-11H2,1H3
InChIKeyVWLOJIBRBBJJMN-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'}

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Related Compounds

1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79183302
2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562788
2-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562774
2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562776
2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 105118472
[4-ethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanamine
CID 66372288
[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-ethylphenyl]methanamine
CID 104961561
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-bromo-N-ethylpyridin-2-amine
CID 115561618
3-(azepan-1-ylsulfonyl)-4-ethylaniline
CID 43255737
2-[(4-chloro-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113335667
1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541208

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 115562815) is 2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CCc1ccc(CCl)cc1S(=O)(=O)N1CC2CCCC2C1.
What is the InChIKey of 2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is VWLOJIBRBBJJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-2-13-7-6-12(9-17)8-16(13)21(19,20)18-10-14-4-3-5-15(14)11-18/h6-8,14-15H,2-5,9-11H2,1H3.
What are the key properties of 2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[5-(chloromethyl)-2-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-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 115562815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).