[2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

C17H18N2O6S — CID 16518455

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N(C)c1ccccc1
InChIInChI=1S/C17H18N2O6S/c1-19(12-6-4-3-5-7-12)16(20)11-25-17(21)14-10-13(26(18,22)23)8-9-15(14)24-2/h3-10H,11H2,1-2H3,(H2,18,22,23)
InChIKeyVTQJKFFXCUFMKE-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.16
Rot. Bonds6

About [2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

[2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 16518455) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID16518455
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N(C)c1ccccc1
InChIInChI=1S/C17H18N2O6S/c1-19(12-6-4-3-5-7-12)16(20)11-25-17(21)14-10-13(26(18,22)23)8-9-15(14)24-2/h3-10H,11H2,1-2H3,(H2,18,22,23)
InChIKeyVTQJKFFXCUFMKE-UHFFFAOYSA-N
XLogP1.16
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7468062
4-methoxy-3-[(N-methylanilino)carbamoyl]benzenesulfonamide
CID 9479972
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 8569114
[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467931
[2-(N-methylanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501259
[2-(N-methylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2434865
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890743
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 30238743
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467900
3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide
CID 9206573

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (CID 16518455) is [2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N(C)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is VTQJKFFXCUFMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-19(12-6-4-3-5-7-12)16(20)11-25-17(21)14-10-13(26(18,22)23)8-9-15(14)24-2/h3-10H,11H2,1-2H3,(H2,18,22,23).
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
[2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 378.41 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 16518455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).