[1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol

C12H14BrF2NO3S — CID 102786095

IUPAC[1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
SMILESCC1CCN(S(=O)(=O)c2c(F)cc(F)cc2Br)C1CO
InChIInChI=1S/C12H14BrF2NO3S/c1-7-2-3-16(11(7)6-17)20(18,19)12-9(13)4-8(14)5-10(12)15/h4-5,7,11,17H,2-3,6H2,1H3
InChIKeyZEDGDZZPEWOOMI-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.12
Rot. Bonds3

About [1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol

[1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102786095) has the molecular formula C12H14BrF2NO3S and a molecular weight of 370.22 g/mol. Its IUPAC name is [1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
PubChem CID102786095
Molecular FormulaC12H14BrF2NO3S
Molecular Weight370.22 g/mol
Exact Mass368.98
IUPAC Name[1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
SMILESCC1CCN(S(=O)(=O)c2c(F)cc(F)cc2Br)C1CO
InChIInChI=1S/C12H14BrF2NO3S/c1-7-2-3-16(11(7)6-17)20(18,19)12-9(13)4-8(14)5-10(12)15/h4-5,7,11,17H,2-3,6H2,1H3
InChIKeyZEDGDZZPEWOOMI-UHFFFAOYSA-N
XLogP2.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107327561
2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
CID 102788595
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786226
1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpiperidine
CID 54917710
[1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107326291
[3-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786318
methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409886
[1-(4-bromophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786155
1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde
CID 63846387
1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpiperazine
CID 62672617
4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 102919665
(2S,6R)-1-(2-bromo-4,6-difluorophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104968320

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol (CID 102786095) is [1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol is CC1CCN(S(=O)(=O)c2c(F)cc(F)cc2Br)C1CO.
What is the InChIKey of [1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is ZEDGDZZPEWOOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO3S/c1-7-2-3-16(11(7)6-17)20(18,19)12-9(13)4-8(14)5-10(12)15/h4-5,7,11,17H,2-3,6H2,1H3.
What are the key properties of [1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
[1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 370.22 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102786095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).