methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate

C16H14Cl3NO4S — CID 50895551

IUPACmethyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate
SMILESCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl3NO4S/c1-10-12(17)4-3-5-15(10)20(9-16(21)24-2)25(22,23)11-6-7-13(18)14(19)8-11/h3-8H,9H2,1-2H3
InChIKeyXIWHVSIXOGLKHR-UHFFFAOYSA-N
MW422.72 g/mol
LogP4.32
Rot. Bonds5

About methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate

methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate (PubChem CID 50895551) has the molecular formula C16H14Cl3NO4S and a molecular weight of 422.72 g/mol. Its IUPAC name is methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate
PubChem CID50895551
Molecular FormulaC16H14Cl3NO4S
Molecular Weight422.72 g/mol
Exact Mass420.97
IUPAC Namemethyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate
SMILESCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl3NO4S/c1-10-12(17)4-3-5-15(10)20(9-16(21)24-2)25(22,23)11-6-7-13(18)14(19)8-11/h3-8H,9H2,1-2H3
InChIKeyXIWHVSIXOGLKHR-UHFFFAOYSA-N
XLogP4.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.72
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553
methyl 2-(2-chloro-N-(3-chloro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100510771
methyl 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50890323
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891507
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891171
methyl 2-(5-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methoxyanilino)acetate
CID 50894816
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 18615583
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(3,4-dichlorophenyl)acetamide
CID 21371863
2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid
CID 100544359
2-(3-chloro-2-methyl-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100533072
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate?
The IUPAC name of methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate (CID 50895551) is methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate.
What is the SMILES notation for methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate?
The canonical SMILES for methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate is COC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate?
The InChIKey is XIWHVSIXOGLKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO4S/c1-10-12(17)4-3-5-15(10)20(9-16(21)24-2)25(22,23)11-6-7-13(18)14(19)8-11/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate?
methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate has a molecular weight of 422.72 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate is sourced from PubChem (CID 50895551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).