2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide

C18H16Cl4N2O4S — CID 3950701

IUPAC2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H16Cl4N2O4S/c19-12-8-14(21)16(9-13(12)20)23-18(25)10-28-17-4-3-11(7-15(17)22)29(26,27)24-5-1-2-6-24/h3-4,7-9H,1-2,5-6,10H2,(H,23,25)
InChIKeyOPDUFHMTHLWVOB-UHFFFAOYSA-N
MW498.22 g/mol
LogP5.10
Rot. Bonds6

About 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide

2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 3950701) has the molecular formula C18H16Cl4N2O4S and a molecular weight of 498.22 g/mol. Its IUPAC name is 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID3950701
Molecular FormulaC18H16Cl4N2O4S
Molecular Weight498.22 g/mol
Exact Mass495.96
IUPAC Name2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H16Cl4N2O4S/c19-12-8-14(21)16(9-13(12)20)23-18(25)10-28-17-4-3-11(7-15(17)22)29(26,27)24-5-1-2-6-24/h3-4,7-9H,1-2,5-6,10H2,(H,23,25)
InChIKeyOPDUFHMTHLWVOB-UHFFFAOYSA-N
XLogP5.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.22
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 4587367
N-(2-bromophenyl)-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4304721
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 5124062
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 3306707
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 27161142
N-(2-chlorophenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126395278
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-(3,4-difluorophenyl)acetamide
CID 28556016
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4667285
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(2-fluorophenoxy)acetamide
CID 7433996
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100800412
N-butyl-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 5104659
N-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3993771

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide (CID 3950701) is 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide is O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is OPDUFHMTHLWVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl4N2O4S/c19-12-8-14(21)16(9-13(12)20)23-18(25)10-28-17-4-3-11(7-15(17)22)29(26,27)24-5-1-2-6-24/h3-4,7-9H,1-2,5-6,10H2,(H,23,25).
What are the key properties of 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide?
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 498.22 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 3950701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).