1-benzylsulfonyl-4-(2-bromoethoxy)piperidine

C14H20BrNO3S — CID 82701182

IUPAC1-benzylsulfonyl-4-(2-bromoethoxy)piperidine
SMILESO=S(=O)(Cc1ccccc1)N1CCC(OCCBr)CC1
InChIInChI=1S/C14H20BrNO3S/c15-8-11-19-14-6-9-16(10-7-14)20(17,18)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeyMPQYENXVDOCKFN-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.39
Rot. Bonds6

About 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine

1-benzylsulfonyl-4-(2-bromoethoxy)piperidine (PubChem CID 82701182) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(2-bromoethoxy)piperidine
PubChem CID82701182
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name1-benzylsulfonyl-4-(2-bromoethoxy)piperidine
SMILESO=S(=O)(Cc1ccccc1)N1CCC(OCCBr)CC1
InChIInChI=1S/C14H20BrNO3S/c15-8-11-19-14-6-9-16(10-7-14)20(17,18)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeyMPQYENXVDOCKFN-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine
CID 82689124
(1-benzylsulfonylpiperidin-4-yl)methanamine
CID 43605269
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
N-(1-benzylsulfonylpiperidin-4-yl)-5-bromopyrimidin-2-amine
CID 133306530
2-(1-benzylsulfonylpiperidin-4-yl)-N-hydroxyacetamide
CID 54583088
1-benzylsulfonyl-4-[(4-chlorophenoxy)methyl]piperidine
CID 110639138
4-phenylmethoxypiperidine-1-sulfonic acid
CID 174878483
4-[1-(1-benzylsulfonylpiperidin-4-yl)piperidin-4-yl]oxypyridine
CID 90617536
N-(1-benzylsulfonylpiperidin-4-yl)-5-methylpyrimidin-2-amine
CID 75433513
N-(1-benzylsulfonylpiperidin-4-yl)-4,6-dimethylpyrimidin-2-amine
CID 133306595
(3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine
CID 96563395
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine?
The IUPAC name of 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine (CID 82701182) is 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine.
What is the SMILES notation for 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine?
The canonical SMILES for 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine is O=S(=O)(Cc1ccccc1)N1CCC(OCCBr)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine?
The InChIKey is MPQYENXVDOCKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c15-8-11-19-14-6-9-16(10-7-14)20(17,18)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2.
What are the key properties of 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine?
1-benzylsulfonyl-4-(2-bromoethoxy)piperidine has a molecular weight of 362.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-(2-bromoethoxy)piperidine is sourced from PubChem (CID 82701182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).