[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

C12H15Br2NO3S — CID 81326897

IUPAC[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1cc(Br)c(S(=O)(=O)N2CCCC2CO)cc1Br
InChIInChI=1S/C12H15Br2NO3S/c1-8-5-11(14)12(6-10(8)13)19(17,18)15-4-2-3-9(15)7-16/h5-6,9,16H,2-4,7H2,1H3
InChIKeyMZWSKDAEHBIGGU-UHFFFAOYSA-N
MW413.13 g/mol
LogP2.67
Rot. Bonds3

About [1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 81326897) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is [1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID81326897
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC Name[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1cc(Br)c(S(=O)(=O)N2CCCC2CO)cc1Br
InChIInChI=1S/C12H15Br2NO3S/c1-8-5-11(14)12(6-10(8)13)19(17,18)15-4-2-3-9(15)7-16/h5-6,9,16H,2-4,7H2,1H3
InChIKeyMZWSKDAEHBIGGU-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81327929
1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 81318632
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
[(2R)-1-(5-amino-2-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212229
[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212326
2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 61409060
[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
[(2R)-1-(4-fluoro-2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 103943148
[(2R)-1-(5-amino-3-bromo-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212249
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232
[(2R)-1-(2-amino-4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212246
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-2-yl]methanol
CID 106996722

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (CID 81326897) is [1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is Cc1cc(Br)c(S(=O)(=O)N2CCCC2CO)cc1Br.
What is the InChIKey of [1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is MZWSKDAEHBIGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c1-8-5-11(14)12(6-10(8)13)19(17,18)15-4-2-3-9(15)7-16/h5-6,9,16H,2-4,7H2,1H3.
What are the key properties of [1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 413.13 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 81326897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).