ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate

C15H20BrNO4S — CID 142526639

IUPACethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(CBr)c2)CC1
InChIInChI=1S/C15H20BrNO4S/c1-2-21-15(18)13-6-8-17(9-7-13)22(19,20)14-5-3-4-12(10-14)11-16/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyAVSSPKDZTYFHSD-UHFFFAOYSA-N
MW390.30 g/mol
LogP2.55
Rot. Bonds5

About ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 142526639) has the molecular formula C15H20BrNO4S and a molecular weight of 390.30 g/mol. Its IUPAC name is ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID142526639
Molecular FormulaC15H20BrNO4S
Molecular Weight390.30 g/mol
Exact Mass389.03
IUPAC Nameethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(CBr)c2)CC1
InChIInChI=1S/C15H20BrNO4S/c1-2-21-15(18)13-6-8-17(9-7-13)22(19,20)14-5-3-4-12(10-14)11-16/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyAVSSPKDZTYFHSD-UHFFFAOYSA-N
XLogP2.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 52.55
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

ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
ethyl 1-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 3761247
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55921407
[3-(dimethylsulfamoyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 55320815
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825051
1-[3-(aminomethyl)phenyl]sulfonyl-N-methylpiperidine-4-carboxamide
CID 43579055
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367
(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 124625888

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 142526639) is ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(CBr)c2)CC1.
What is the InChIKey of ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is AVSSPKDZTYFHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4S/c1-2-21-15(18)13-6-8-17(9-7-13)22(19,20)14-5-3-4-12(10-14)11-16/h3-5,10,13H,2,6-9,11H2,1H3.
What are the key properties of ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 390.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 142526639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).