ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate

C16H14Cl3NO4S — CID 100509678

IUPACethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl
InChIInChI=1S/C16H14Cl3NO4S/c1-3-24-16(21)12-6-5-11(9-14(12)19)20(2)25(22,23)15-8-10(17)4-7-13(15)18/h4-9H,3H2,1-2H3
InChIKeyWQMWXBYRFCXCKJ-UHFFFAOYSA-N
MW422.72 g/mol
LogP4.65
Rot. Bonds5

About ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate

ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate (PubChem CID 100509678) has the molecular formula C16H14Cl3NO4S and a molecular weight of 422.72 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
PubChem CID100509678
Molecular FormulaC16H14Cl3NO4S
Molecular Weight422.72 g/mol
Exact Mass420.97
IUPAC Nameethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl
InChIInChI=1S/C16H14Cl3NO4S/c1-3-24-16(21)12-6-5-11(9-14(12)19)20(2)25(22,23)15-8-10(17)4-7-13(15)18/h4-9H,3H2,1-2H3
InChIKeyWQMWXBYRFCXCKJ-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonyl-ethylamino]benzoate
CID 100509655
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
CID 100509417
ethyl 2-(3-chloro-N-(2,5-dichlorophenyl)sulfonyl-4-methylanilino)acetate
CID 100508031
2,5-dichloro-N-(3,5-dichlorophenyl)-N-methylbenzenesulfonamide
CID 100507274
ethyl 2-(4-chloro-N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895540
ethyl 2-[(2,5-dichlorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]benzoate
CID 100507054
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
2,5-dichloro-N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 100508280
ethyl 5-chloro-2-fluorosulfonylbenzoate
CID 165461101
ethyl 2-[(2,5-dichlorophenyl)diazenyl]-5-(dimethylamino)benzoate
CID 91723981
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100508321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate (CID 100509678) is ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate is CCOC(=O)c1ccc(N(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate?
The InChIKey is WQMWXBYRFCXCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO4S/c1-3-24-16(21)12-6-5-11(9-14(12)19)20(2)25(22,23)15-8-10(17)4-7-13(15)18/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate?
ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate has a molecular weight of 422.72 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate is sourced from PubChem (CID 100509678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).