[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate

C18H19ClN2O7S — CID 42984985

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H19ClN2O7S/c1-10-6-13(15(27-3)8-12(10)19)21-17(22)9-28-18(23)11-4-5-14(26-2)16(7-11)29(20,24)25/h4-8H,9H2,1-3H3,(H,21,22)(H2,20,24,25)
InChIKeyXAEYXNPVVOYBAN-UHFFFAOYSA-N
MW442.88 g/mol
LogP2.11
Rot. Bonds7

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate (PubChem CID 42984985) has the molecular formula C18H19ClN2O7S and a molecular weight of 442.88 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate
PubChem CID42984985
Molecular FormulaC18H19ClN2O7S
Molecular Weight442.88 g/mol
Exact Mass442.06
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H19ClN2O7S/c1-10-6-13(15(27-3)8-12(10)19)21-17(22)9-28-18(23)11-4-5-14(26-2)16(7-11)29(20,24)25/h4-8H,9H2,1-3H3,(H,21,22)(H2,20,24,25)
InChIKeyXAEYXNPVVOYBAN-UHFFFAOYSA-N
XLogP2.11
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate with MolForge

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Related Compounds

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2344672
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 42089866
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2636872
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30558416
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23773445
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122355
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55312769
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596385
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802588
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604853

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate (CID 42984985) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate?
The InChIKey is XAEYXNPVVOYBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O7S/c1-10-6-13(15(27-3)8-12(10)19)21-17(22)9-28-18(23)11-4-5-14(26-2)16(7-11)29(20,24)25/h4-8H,9H2,1-3H3,(H,21,22)(H2,20,24,25).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate has a molecular weight of 442.88 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-3-sulfamoylbenzoate is sourced from PubChem (CID 42984985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).