1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole

C22H24BrNO2S — CID 165177762

IUPAC1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole
SMILESCC1(S(=O)(=O)n2cccc2)C=CC=CC1C1(c2ccccc2Br)CCCC1
InChIInChI=1S/C22H24BrNO2S/c1-21(27(25,26)24-16-8-9-17-24)13-5-4-12-20(21)22(14-6-7-15-22)18-10-2-3-11-19(18)23/h2-5,8-13,16-17,20H,6-7,14-15H2,1H3
InChIKeyOTQXCXOCEICIRT-UHFFFAOYSA-N
MW446.41 g/mol
LogP5.44
Rot. Bonds4

About 1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole

1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole (PubChem CID 165177762) has the molecular formula C22H24BrNO2S and a molecular weight of 446.41 g/mol. Its IUPAC name is 1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole.

Molecular Properties

Compound Name1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole
PubChem CID165177762
Molecular FormulaC22H24BrNO2S
Molecular Weight446.41 g/mol
Exact Mass445.07
IUPAC Name1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole
SMILESCC1(S(=O)(=O)n2cccc2)C=CC=CC1C1(c2ccccc2Br)CCCC1
InChIInChI=1S/C22H24BrNO2S/c1-21(27(25,26)24-16-8-9-17-24)13-5-4-12-20(21)22(14-6-7-15-22)18-10-2-3-11-19(18)23/h2-5,8-13,16-17,20H,6-7,14-15H2,1H3
InChIKeyOTQXCXOCEICIRT-UHFFFAOYSA-N
XLogP5.44
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-2-(1-methylcyclohexyl)benzene
CID 131090981
1-bromo-2-(1-methylsulfonylcyclopropyl)benzene
CID 115050949
1-[(1R)-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]sulfonylaziridine
CID 141096612
1-(2-bromophenyl)-N,N-dimethylcyclopentan-1-amine
CID 115049925
N-[[1-(2-bromophenyl)cyclopentyl]methyl]propan-2-amine
CID 62829689
N-[[1-(2-bromophenyl)cyclohexyl]methyl]propan-2-amine
CID 63512430
1-(2-bromophenyl)cycloheptan-1-amine
CID 62830904
1-(2-bromophenyl)cyclopentan-1-amine;hydrochloride
CID 171935306
N-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-methylsulfonylpropan-2-amine
CID 84598699
2-(2-bromophenyl)-2-methylpyrrolidine
CID 82621906
1-(2-bromophenyl)-N-(3-methylbutan-2-yl)cyclopropan-1-amine
CID 115921982
3-(2-bromophenyl)-3-methylpyrrolidine
CID 62354169

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole?
The IUPAC name of 1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole (CID 165177762) is 1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole.
What is the SMILES notation for 1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole?
The canonical SMILES for 1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole is CC1(S(=O)(=O)n2cccc2)C=CC=CC1C1(c2ccccc2Br)CCCC1.
What is the InChIKey of 1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole?
The InChIKey is OTQXCXOCEICIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO2S/c1-21(27(25,26)24-16-8-9-17-24)13-5-4-12-20(21)22(14-6-7-15-22)18-10-2-3-11-19(18)23/h2-5,8-13,16-17,20H,6-7,14-15H2,1H3.
What are the key properties of 1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole?
1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole has a molecular weight of 446.41 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(2-bromophenyl)cyclopentyl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrole is sourced from PubChem (CID 165177762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).