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

C13H15BrClNO2S — CID 134367202

IUPAC2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1ccc(Br)c(Cl)c1)N1CC2CCCC2C1
InChIInChI=1S/C13H15BrClNO2S/c14-12-5-4-11(6-13(12)15)19(17,18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8H2
InChIKeyRCFCPWDOVFPJDK-UHFFFAOYSA-N
MW364.69 g/mol
LogP3.52
Rot. Bonds2

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

2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 134367202) has the molecular formula C13H15BrClNO2S and a molecular weight of 364.69 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID134367202
Molecular FormulaC13H15BrClNO2S
Molecular Weight364.69 g/mol
Exact Mass362.97
IUPAC Name2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1ccc(Br)c(Cl)c1)N1CC2CCCC2C1
InChIInChI=1S/C13H15BrClNO2S/c14-12-5-4-11(6-13(12)15)19(17,18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8H2
InChIKeyRCFCPWDOVFPJDK-UHFFFAOYSA-N
XLogP3.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.69
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
1-(4-bromo-3-chlorophenyl)sulfonyl-3-phenoxyazetidine
CID 134367190
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115561154
(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681185
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107422312
2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562776
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
1-bromo-4-(4-bromo-3-chlorophenyl)sulfonyl-2-chlorobenzene
CID 2388443
2-[(4-chloro-3-pyridinyl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113335667

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 134367202) is 2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(c1ccc(Br)c(Cl)c1)N1CC2CCCC2C1.
What is the InChIKey of 2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is RCFCPWDOVFPJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2S/c14-12-5-4-11(6-13(12)15)19(17,18)16-7-9-2-1-3-10(9)8-16/h4-6,9-10H,1-3,7-8H2.
What are the key properties of 2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 364.69 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 134367202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).