2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C22H26BrNO5S — CID 4692166

IUPAC2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCCOc3ccc(Br)cc3)cc2)C1
InChIInChI=1S/C22H26BrNO5S/c1-16-13-17(2)15-24(14-16)30(26,27)21-9-3-18(4-10-21)22(25)29-12-11-28-20-7-5-19(23)6-8-20/h3-10,16-17H,11-15H2,1-2H3
InChIKeyZJGKLZPBNCUUEW-UHFFFAOYSA-N
MW496.42 g/mol
LogP4.35
Rot. Bonds7

About 2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 4692166) has the molecular formula C22H26BrNO5S and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID4692166
Molecular FormulaC22H26BrNO5S
Molecular Weight496.42 g/mol
Exact Mass495.07
IUPAC Name2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCCOc3ccc(Br)cc3)cc2)C1
InChIInChI=1S/C22H26BrNO5S/c1-16-13-17(2)15-24(14-16)30(26,27)21-9-3-18(4-10-21)22(25)29-12-11-28-20-7-5-19(23)6-8-20/h3-10,16-17H,11-15H2,1-2H3
InChIKeyZJGKLZPBNCUUEW-UHFFFAOYSA-N
XLogP4.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2117828
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501649
1-(4-bromophenyl)sulfonyl-5-methylpiperidin-3-amine
CID 79994044
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 4557243
2-(4-bromophenoxy)ethyl 4-aminobenzoate
CID 60643099
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3529187

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 4692166) is 2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)OCCOc3ccc(Br)cc3)cc2)C1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is ZJGKLZPBNCUUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5S/c1-16-13-17(2)15-24(14-16)30(26,27)21-9-3-18(4-10-21)22(25)29-12-11-28-20-7-5-19(23)6-8-20/h3-10,16-17H,11-15H2,1-2H3.
What are the key properties of 2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 496.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 4692166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).