2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate

C20H21Cl2NO5S — CID 30511430

IUPAC2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(OCCOc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21Cl2NO5S/c21-17-7-4-8-18(22)19(17)27-13-14-28-20(24)15-9-11-23(12-10-15)29(25,26)16-5-2-1-3-6-16/h1-8,15H,9-14H2
InChIKeyGUYKSVLJSUTYMV-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.02
Rot. Bonds7

About 2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate

2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 30511430) has the molecular formula C20H21Cl2NO5S and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID30511430
Molecular FormulaC20H21Cl2NO5S
Molecular Weight458.36 g/mol
Exact Mass457.05
IUPAC Name2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(OCCOc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21Cl2NO5S/c21-17-7-4-8-18(22)19(17)27-13-14-28-20(24)15-9-11-23(12-10-15)29(25,26)16-5-2-1-3-6-16/h1-8,15H,9-14H2
InChIKeyGUYKSVLJSUTYMV-UHFFFAOYSA-N
XLogP4.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.02
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-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602847
2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
[2-(carbamoylamino)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18285375
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18208902
2-(2,6-dichlorophenoxy)ethyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46609958
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 41036184
2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55309409
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 28554247
2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 30511430) is 2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for 2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate is O=C(OCCOc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is GUYKSVLJSUTYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5S/c21-17-7-4-8-18(22)19(17)27-13-14-28-20(24)15-9-11-23(12-10-15)29(25,26)16-5-2-1-3-6-16/h1-8,15H,9-14H2.
What are the key properties of 2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 30511430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).