[4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate

C16H15Cl2NO4S — CID 68846058

IUPAC[4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1N(C)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H15Cl2NO4S/c1-10(20)23-16-7-4-11(17)8-15(16)19(2)14-6-5-12(9-13(14)18)24(3,21)22/h4-9H,1-3H3
InChIKeyPLPDTEGXWMQAHB-UHFFFAOYSA-N
MW388.27 g/mol
LogP4.09
Rot. Bonds4

About [4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate

[4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate (PubChem CID 68846058) has the molecular formula C16H15Cl2NO4S and a molecular weight of 388.27 g/mol. Its IUPAC name is [4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate
PubChem CID68846058
Molecular FormulaC16H15Cl2NO4S
Molecular Weight388.27 g/mol
Exact Mass387.01
IUPAC Name[4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1N(C)c1ccc(S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H15Cl2NO4S/c1-10(20)23-16-7-4-11(17)8-15(16)19(2)14-6-5-12(9-13(14)18)24(3,21)22/h4-9H,1-3H3
InChIKeyPLPDTEGXWMQAHB-UHFFFAOYSA-N
XLogP4.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(2-chloro-4-methylsulfonylphenoxy)-N-methylanilino]acetic acid
CID 11711148
[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate
CID 91074267
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
[2-(benzenesulfonamido)-4-chlorophenyl] acetate
CID 51700783
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 2502520
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
1-(3-chloro-4-methoxyphenyl)sulfonylethanone
CID 117037093
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
2-(2-chloro-4-methylsulfonylphenoxy)-4,5-difluorophenol
CID 68843580

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate?
The IUPAC name of [4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate (CID 68846058) is [4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate.
What is the SMILES notation for [4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate?
The canonical SMILES for [4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate is CC(=O)Oc1ccc(Cl)cc1N(C)c1ccc(S(C)(=O)=O)cc1Cl.
What is the InChIKey of [4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate?
The InChIKey is PLPDTEGXWMQAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4S/c1-10(20)23-16-7-4-11(17)8-15(16)19(2)14-6-5-12(9-13(14)18)24(3,21)22/h4-9H,1-3H3.
What are the key properties of [4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate?
[4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate has a molecular weight of 388.27 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-chloro-N-methyl-4-methylsulfonylanilino)phenyl] acetate is sourced from PubChem (CID 68846058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).