[5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol

C12H18BrNO3S2 — CID 104969086

IUPAC[5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(CO)sc1Br
InChIInChI=1S/C12H18BrNO3S2/c1-8-4-3-5-9(2)14(8)19(16,17)11-6-10(7-15)18-12(11)13/h6,8-9,15H,3-5,7H2,1-2H3/t8-,9+
InChIKeyRGAXUPKJLJLMAL-DTORHVGOSA-N
MW368.32 g/mol
LogP2.95
Rot. Bonds3

About [5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol

[5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol (PubChem CID 104969086) has the molecular formula C12H18BrNO3S2 and a molecular weight of 368.32 g/mol. Its IUPAC name is [5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol
PubChem CID104969086
Molecular FormulaC12H18BrNO3S2
Molecular Weight368.32 g/mol
Exact Mass366.99
IUPAC Name[5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(CO)sc1Br
InChIInChI=1S/C12H18BrNO3S2/c1-8-4-3-5-9(2)14(8)19(16,17)11-6-10(7-15)18-12(11)13/h6,8-9,15H,3-5,7H2,1-2H3/t8-,9+
InChIKeyRGAXUPKJLJLMAL-DTORHVGOSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43362507
2-bromo-5-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-sulfonamide
CID 106022593
2-bromo-5-(hydroxymethyl)-N-methyl-N-(2-methyloxolan-3-yl)thiophene-3-sulfonamide
CID 82745499
2-bromo-5-(hydroxymethyl)-N-(oxan-3-yl)thiophene-3-sulfonamide
CID 114135006
methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 42960419
5-bromo-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylpyridin-2-amine
CID 104968716
[2-chloro-4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]methanol
CID 107090598
2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 115328626
(2S,6R)-1-(2-bromo-4,6-difluorophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104968320
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 66372086
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 43105856

Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol?
The IUPAC name of [5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol (CID 104969086) is [5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol.
What is the SMILES notation for [5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol?
The canonical SMILES for [5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(CO)sc1Br.
What is the InChIKey of [5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol?
The InChIKey is RGAXUPKJLJLMAL-DTORHVGOSA-N. The full InChI is InChI=1S/C12H18BrNO3S2/c1-8-4-3-5-9(2)14(8)19(16,17)11-6-10(7-15)18-12(11)13/h6,8-9,15H,3-5,7H2,1-2H3/t8-,9+.
What are the key properties of [5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol?
[5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol has a molecular weight of 368.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol is sourced from PubChem (CID 104969086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).