2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C21H24ClNO5S — CID 16528571

IUPAC2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24ClNO5S/c1-16-8-9-17(14-20(16)29(25,26)23-10-3-2-4-11-23)21(24)28-13-12-27-19-7-5-6-18(22)15-19/h5-9,14-15H,2-4,10-13H2,1H3
InChIKeyKQDLVLBMUQZGOG-UHFFFAOYSA-N
MW437.95 g/mol
LogP4.06
Rot. Bonds7

About 2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 16528571) has the molecular formula C21H24ClNO5S and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID16528571
Molecular FormulaC21H24ClNO5S
Molecular Weight437.95 g/mol
Exact Mass437.11
IUPAC Name2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24ClNO5S/c1-16-8-9-17(14-20(16)29(25,26)23-10-3-2-4-11-23)21(24)28-13-12-27-19-7-5-6-18(22)15-19/h5-9,14-15H,2-4,10-13H2,1H3
InChIKeyKQDLVLBMUQZGOG-UHFFFAOYSA-N
XLogP4.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.06
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-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4316731
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
2-(4-methoxyphenyl)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824866
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16548658
N,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 27447023
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2386484
2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2506192
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3291839
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 16528571) is 2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KQDLVLBMUQZGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5S/c1-16-8-9-17(14-20(16)29(25,26)23-10-3-2-4-11-23)21(24)28-13-12-27-19-7-5-6-18(22)15-19/h5-9,14-15H,2-4,10-13H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 437.95 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16528571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).