2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol

C14H20BrNO3S — CID 14222501

IUPAC2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)(O)C2CBr)cc1
InChIInChI=1S/C14H20BrNO3S/c1-11-4-6-12(7-5-11)20(18,19)16-9-3-8-14(2,17)13(16)10-15/h4-7,13,17H,3,8-10H2,1-2H3
InChIKeyKPMYEKSJOONSPE-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.29
Rot. Bonds3

About 2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol

2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol (PubChem CID 14222501) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
PubChem CID14222501
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)(O)C2CBr)cc1
InChIInChI=1S/C14H20BrNO3S/c1-11-4-6-12(7-5-11)20(18,19)16-9-3-8-14(2,17)13(16)10-15/h4-7,13,17H,3,8-10H2,1-2H3
InChIKeyKPMYEKSJOONSPE-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
2-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinane
CID 110739862
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 23986304
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol?
The IUPAC name of 2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol (CID 14222501) is 2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol.
What is the SMILES notation for 2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol?
The canonical SMILES for 2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol is Cc1ccc(S(=O)(=O)N2CCCC(C)(O)C2CBr)cc1.
What is the InChIKey of 2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol?
The InChIKey is KPMYEKSJOONSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-11-4-6-12(7-5-11)20(18,19)16-9-3-8-14(2,17)13(16)10-15/h4-7,13,17H,3,8-10H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol?
2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol has a molecular weight of 362.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 14222501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).