[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol

C14H18BrNO3S — CID 102361277

IUPAC[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CC/C(=C\Br)C(CO)C2)cc1
InChIInChI=1S/C14H18BrNO3S/c1-11-2-4-14(5-3-11)20(18,19)16-7-6-12(8-15)13(9-16)10-17/h2-5,8,13,17H,6-7,9-10H2,1H3/b12-8+
InChIKeyTYPBNSBFPILPES-XYOKQWHBSA-N
MW360.27 g/mol
LogP2.28
Rot. Bonds3

About [(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol

[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol (PubChem CID 102361277) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is [(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
PubChem CID102361277
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CC/C(=C\Br)C(CO)C2)cc1
InChIInChI=1S/C14H18BrNO3S/c1-11-2-4-14(5-3-11)20(18,19)16-7-6-12(8-15)13(9-16)10-17/h2-5,8,13,17H,6-7,9-10H2,1H3/b12-8+
InChIKeyTYPBNSBFPILPES-XYOKQWHBSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
(3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one
CID 177422479
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one
CID 11244155
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
2-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 55064427
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol?
The IUPAC name of [(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol (CID 102361277) is [(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol.
What is the SMILES notation for [(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol?
The canonical SMILES for [(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol is Cc1ccc(S(=O)(=O)N2CC/C(=C\Br)C(CO)C2)cc1.
What is the InChIKey of [(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol?
The InChIKey is TYPBNSBFPILPES-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-11-2-4-14(5-3-11)20(18,19)16-7-6-12(8-15)13(9-16)10-17/h2-5,8,13,17H,6-7,9-10H2,1H3/b12-8+.
What are the key properties of [(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol?
[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol has a molecular weight of 360.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol is sourced from PubChem (CID 102361277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).