N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide

C16H14Cl3NO5S — CID 35978496

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C16H14Cl3NO5S/c1-2-26(23,24)9-3-4-14(21)13(5-9)20-16(22)8-25-15-7-11(18)10(17)6-12(15)19/h3-7,21H,2,8H2,1H3,(H,20,22)
InChIKeyGCMFYFWOXHAISN-UHFFFAOYSA-N
MW438.72 g/mol
LogP4.16
Rot. Bonds6

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 35978496) has the molecular formula C16H14Cl3NO5S and a molecular weight of 438.72 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID35978496
Molecular FormulaC16H14Cl3NO5S
Molecular Weight438.72 g/mol
Exact Mass436.97
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C16H14Cl3NO5S/c1-2-26(23,24)9-3-4-14(21)13(5-9)20-16(22)8-25-15-7-11(18)10(17)6-12(15)19/h3-7,21H,2,8H2,1H3,(H,20,22)
InChIKeyGCMFYFWOXHAISN-UHFFFAOYSA-N
XLogP4.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.72
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylamino)acetamide
CID 120703363
methyl N-(5-ethylsulfonyl-2-hydroxyphenyl)carbamate
CID 71211128
N-(2-ethylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 5102467
4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide
CID 35978441
N'-(3,5-dichloro-2-hydroxyphenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)oxamide
CID 11750845
2,4-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-fluorobenzamide
CID 51206951
3,5-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methoxybenzamide
CID 35978682
N-(5-ethylsulfonyl-2-hydroxyphenyl)pent-4-enamide
CID 51108082
N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-(4-methoxyphenoxy)butanamide
CID 31618396
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(2-fluorophenoxy)acetamide
CID 3615295
N-(2-iodophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 21212586
N'-(4-methylphenyl)sulfonyl-2-(2,4,5-trichlorophenoxy)acetohydrazide
CID 165343411

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide (CID 35978496) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is GCMFYFWOXHAISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO5S/c1-2-26(23,24)9-3-4-14(21)13(5-9)20-16(22)8-25-15-7-11(18)10(17)6-12(15)19/h3-7,21H,2,8H2,1H3,(H,20,22).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 438.72 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 35978496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).