[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate

C18H18ClNO7S — CID 2662050

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1OC
InChIInChI=1S/C18H18ClNO7S/c1-25-15-6-4-5-12(17(15)26-2)18(22)27-10-16(21)20-14-9-11(28(3,23)24)7-8-13(14)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyGJAMGQQQRFESNV-UHFFFAOYSA-N
MW427.86 g/mol
LogP2.56
Rot. Bonds7

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 2662050) has the molecular formula C18H18ClNO7S and a molecular weight of 427.86 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID2662050
Molecular FormulaC18H18ClNO7S
Molecular Weight427.86 g/mol
Exact Mass427.05
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1OC
InChIInChI=1S/C18H18ClNO7S/c1-25-15-6-4-5-12(17(15)26-2)18(22)27-10-16(21)20-14-9-11(28(3,23)24)7-8-13(14)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyGJAMGQQQRFESNV-UHFFFAOYSA-N
XLogP2.56
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 2662062
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2662027
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2662070
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503695
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 30033969
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 46924880
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2373981
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate
CID 42962825

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate (CID 2662050) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1OC.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is GJAMGQQQRFESNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO7S/c1-25-15-6-4-5-12(17(15)26-2)18(22)27-10-16(21)20-14-9-11(28(3,23)24)7-8-13(14)19/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 427.86 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 2662050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).