(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

C20H21Cl2NO5S — CID 55335218

IUPAC(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21Cl2NO5S/c1-2-27-16-4-6-17(7-5-16)29(25,26)23-11-9-14(10-12-23)20(24)28-19-8-3-15(21)13-18(19)22/h3-8,13-14H,2,9-12H2,1H3
InChIKeyXTZOYOMECRIROR-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.40
Rot. Bonds6

About (2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55335218) has the molecular formula C20H21Cl2NO5S and a molecular weight of 458.36 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55335218
Molecular FormulaC20H21Cl2NO5S
Molecular Weight458.36 g/mol
Exact Mass457.05
IUPAC Name(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H21Cl2NO5S/c1-2-27-16-4-6-17(7-5-16)29(25,26)23-11-9-14(10-12-23)20(24)28-19-8-3-15(21)13-18(19)22/h3-8,13-14H,2,9-12H2,1H3
InChIKeyXTZOYOMECRIROR-UHFFFAOYSA-N
XLogP4.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55412305
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 32833800
(3-methoxycarbonylnaphthalen-2-yl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31527567
(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 18287959
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
1-(6-ethoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxamide
CID 25252531
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
1-(3-ethoxy-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 934597
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-ethoxybenzamide
CID 108560401
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551652
(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26705478

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 55335218) is (2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of (2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is XTZOYOMECRIROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5S/c1-2-27-16-4-6-17(7-5-16)29(25,26)23-11-9-14(10-12-23)20(24)28-19-8-3-15(21)13-18(19)22/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of (2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55335218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).