2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

C18H18Cl4N2O4S — CID 3802786

IUPAC2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NC(NC(=O)COc2ccc(Cl)cc2C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H18Cl4N2O4S/c1-11-3-6-14(7-4-11)29(26,27)24-17(18(20,21)22)23-16(25)10-28-15-8-5-13(19)9-12(15)2/h3-9,17,24H,10H2,1-2H3,(H,23,25)
InChIKeyPTAJGENUOFRKAC-UHFFFAOYSA-N
MW500.23 g/mol
LogP4.13
Rot. Bonds7

About 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (PubChem CID 3802786) has the molecular formula C18H18Cl4N2O4S and a molecular weight of 500.23 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
PubChem CID3802786
Molecular FormulaC18H18Cl4N2O4S
Molecular Weight500.23 g/mol
Exact Mass497.97
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NC(NC(=O)COc2ccc(Cl)cc2C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H18Cl4N2O4S/c1-11-3-6-14(7-4-11)29(26,27)24-17(18(20,21)22)23-16(25)10-28-15-8-5-13(19)9-12(15)2/h3-9,17,24H,10H2,1-2H3,(H,23,25)
InChIKeyPTAJGENUOFRKAC-UHFFFAOYSA-N
XLogP4.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.23
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-2-methylphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 14870431
2-(4-chloro-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 112779196
2-(4-chloro-2-methylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 1013139
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
CID 112732976
2-(4-chloro-2-methylphenoxy)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 16544805
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43404158
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822760
2-(4-chloro-2-methylphenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 7936549
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9299910
2-(4-chloro-2-methylphenoxy)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 40585331
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 3907497

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (CID 3802786) is 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is Cc1ccc(S(=O)(=O)NC(NC(=O)COc2ccc(Cl)cc2C)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
The InChIKey is PTAJGENUOFRKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl4N2O4S/c1-11-3-6-14(7-4-11)29(26,27)24-17(18(20,21)22)23-16(25)10-28-15-8-5-13(19)9-12(15)2/h3-9,17,24H,10H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide has a molecular weight of 500.23 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 3802786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).