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

C14H16ClF2NO2S — CID 105118472

IUPAC2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1cc(CCl)cc(F)c1F)N1CC2CCCC2C1
InChIInChI=1S/C14H16ClF2NO2S/c15-6-9-4-12(16)14(17)13(5-9)21(19,20)18-7-10-2-1-3-11(10)8-18/h4-5,10-11H,1-3,6-8H2
InChIKeyMPFTWIXBADGGER-UHFFFAOYSA-N
MW335.80 g/mol
LogP3.12
Rot. Bonds3

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

2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 105118472) has the molecular formula C14H16ClF2NO2S and a molecular weight of 335.80 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID105118472
Molecular FormulaC14H16ClF2NO2S
Molecular Weight335.80 g/mol
Exact Mass335.06
IUPAC Name2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1cc(CCl)cc(F)c1F)N1CC2CCCC2C1
InChIInChI=1S/C14H16ClF2NO2S/c15-6-9-4-12(16)14(17)13(5-9)21(19,20)18-7-10-2-1-3-11(10)8-18/h4-5,10-11H,1-3,6-8H2
InChIKeyMPFTWIXBADGGER-UHFFFAOYSA-N
XLogP3.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 53.12
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-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562788
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine
CID 105118400
2-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562815
2-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562774
5-(chloromethyl)-N-cyclopropyl-2,3-difluorobenzenesulfonamide
CID 105118067
[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
CID 105117541
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3-dimethylmorpholine
CID 105118238
[3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylphenyl]methanol
CID 105116842
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 105118472) is 2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(c1cc(CCl)cc(F)c1F)N1CC2CCCC2C1.
What is the InChIKey of 2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is MPFTWIXBADGGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO2S/c15-6-9-4-12(16)14(17)13(5-9)21(19,20)18-7-10-2-1-3-11(10)8-18/h4-5,10-11H,1-3,6-8H2.
What are the key properties of 2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 335.80 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 105118472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).