(3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine

C15H22BrNO4S — CID 97339764

IUPAC(3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine
SMILESCCO[C@H]1CCCN(S(=O)(=O)c2ccc(OCCBr)cc2)C1
InChIInChI=1S/C15H22BrNO4S/c1-2-20-14-4-3-10-17(12-14)22(18,19)15-7-5-13(6-8-15)21-11-9-16/h5-8,14H,2-4,9-12H2,1H3/t14-/m0/s1
InChIKeyJLTVWWRTQPOLRU-AWEZNQCLSA-N
MW392.32 g/mol
LogP2.65
Rot. Bonds7

About (3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine

(3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine (PubChem CID 97339764) has the molecular formula C15H22BrNO4S and a molecular weight of 392.32 g/mol. Its IUPAC name is (3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine.

Molecular Properties

Compound Name(3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine
PubChem CID97339764
Molecular FormulaC15H22BrNO4S
Molecular Weight392.32 g/mol
Exact Mass391.05
IUPAC Name(3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine
SMILESCCO[C@H]1CCCN(S(=O)(=O)c2ccc(OCCBr)cc2)C1
InChIInChI=1S/C15H22BrNO4S/c1-2-20-14-4-3-10-17(12-14)22(18,19)15-7-5-13(6-8-15)21-11-9-16/h5-8,14H,2-4,9-12H2,1H3/t14-/m0/s1
InChIKeyJLTVWWRTQPOLRU-AWEZNQCLSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186274
1-[4-(3-methylbutoxy)phenyl]sulfonylpiperidin-3-amine;hydrochloride
CID 119959783
5-(3-ethoxypiperidin-1-yl)sulfonyl-N-ethylpyridin-2-amine
CID 62153528
1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
CID 102963933
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120715200
1-(5-bromothiophen-2-yl)sulfonyl-3-ethoxypiperidine
CID 54990170
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
1-(benzenesulfonyl)-3-(2-methoxyethoxy)piperidine
CID 42844226
[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371705
(3R)-1-[4-(2-ethoxyethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962827
5-(3-propoxypiperidin-1-yl)sulfonylpyrimidin-2-amine
CID 62151741
3-chloro-5-(3-ethoxypiperidin-1-yl)sulfonyl-N-methylpyridin-2-amine
CID 64600339

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine?
The IUPAC name of (3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine (CID 97339764) is (3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine.
What is the SMILES notation for (3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine?
The canonical SMILES for (3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine is CCO[C@H]1CCCN(S(=O)(=O)c2ccc(OCCBr)cc2)C1.
What is the InChIKey of (3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine?
The InChIKey is JLTVWWRTQPOLRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22BrNO4S/c1-2-20-14-4-3-10-17(12-14)22(18,19)15-7-5-13(6-8-15)21-11-9-16/h5-8,14H,2-4,9-12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine?
(3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine has a molecular weight of 392.32 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine is sourced from PubChem (CID 97339764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).