[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

C23H25Cl3N2O6S — CID 3599814

IUPAC[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESO=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C23H25Cl3N2O6S/c24-16-6-9-21(19(26)13-16)33-12-4-5-23(30)34-15-22(29)27-20-14-17(7-8-18(20)25)35(31,32)28-10-2-1-3-11-28/h6-9,13-14H,1-5,10-12,15H2,(H,27,29)
InChIKeyYPAMBROOUIQERW-UHFFFAOYSA-N
MW563.89 g/mol
LogP5.16
Rot. Bonds10

About [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 3599814) has the molecular formula C23H25Cl3N2O6S and a molecular weight of 563.89 g/mol. Its IUPAC name is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID3599814
Molecular FormulaC23H25Cl3N2O6S
Molecular Weight563.89 g/mol
Exact Mass562.05
IUPAC Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESO=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C23H25Cl3N2O6S/c24-16-6-9-21(19(26)13-16)33-12-4-5-23(30)34-15-22(29)27-20-14-17(7-8-18(20)25)35(31,32)28-10-2-1-3-11-28/h6-9,13-14H,1-5,10-12,15H2,(H,27,29)
InChIKeyYPAMBROOUIQERW-UHFFFAOYSA-N
XLogP5.16
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.89
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 4622091
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
CID 3950701
4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
CID 146132875
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate
CID 55374926
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 4856477
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(2-fluorophenoxy)acetamide
CID 7433996
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442455
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 4611431
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (CID 3599814) is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is YPAMBROOUIQERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N2O6S/c24-16-6-9-21(19(26)13-16)33-12-4-5-23(30)34-15-22(29)27-20-14-17(7-8-18(20)25)35(31,32)28-10-2-1-3-11-28/h6-9,13-14H,1-5,10-12,15H2,(H,27,29).
What are the key properties of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 563.89 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 3599814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).