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

C13H14BrCl2NO2S — CID 115561154

IUPAC2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CC2CCCC2C1
InChIInChI=1S/C13H14BrCl2NO2S/c14-10-4-11(15)13(12(16)5-10)20(18,19)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7H2
InChIKeyUKTRGJDYWVNNAG-UHFFFAOYSA-N
MW399.14 g/mol
LogP4.18
Rot. Bonds2

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

2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 115561154) has the molecular formula C13H14BrCl2NO2S and a molecular weight of 399.14 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID115561154
Molecular FormulaC13H14BrCl2NO2S
Molecular Weight399.14 g/mol
Exact Mass396.93
IUPAC Name2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CC2CCCC2C1
InChIInChI=1S/C13H14BrCl2NO2S/c14-10-4-11(15)13(12(16)5-10)20(18,19)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7H2
InChIKeyUKTRGJDYWVNNAG-UHFFFAOYSA-N
XLogP4.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.14
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 115561154) is 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CC2CCCC2C1.
What is the InChIKey of 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is UKTRGJDYWVNNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2NO2S/c14-10-4-11(15)13(12(16)5-10)20(18,19)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 399.14 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 115561154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).