methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate

C14H22N2O5S — CID 120717524

IUPACmethyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
SMILESCOCCNCCNS(=O)(=O)c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H22N2O5S/c1-11-4-5-12(14(17)21-3)10-13(11)22(18,19)16-7-6-15-8-9-20-2/h4-5,10,15-16H,6-9H2,1-3H3
InChIKeyZADGPRCIMHKIRN-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.30
Rot. Bonds9

About methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate

methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate (PubChem CID 120717524) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
PubChem CID120717524
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Namemethyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
SMILESCOCCNCCNS(=O)(=O)c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H22N2O5S/c1-11-4-5-12(14(17)21-3)10-13(11)22(18,19)16-7-6-15-8-9-20-2/h4-5,10,15-16H,6-9H2,1-3H3
InChIKeyZADGPRCIMHKIRN-UHFFFAOYSA-N
XLogP0.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716016
methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716326
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
dimethyl 2-[2-(ethylamino)ethylsulfamoyl]benzene-1,4-dicarboxylate
CID 119973483
methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
CID 55229717
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
CID 39999060
4,5-dimethoxy-N-[2-(2-methoxyethylamino)ethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120717418
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]furan-3-carboxylate
CID 120717545
4-methoxy-N-[2-(2-methoxyethylamino)ethyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 120717823
2,4-difluoro-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzenesulfonamide;hydrochloride
CID 120717697
methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate
CID 103836778

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate (CID 120717524) is methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate is COCCNCCNS(=O)(=O)c1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate?
The InChIKey is ZADGPRCIMHKIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-11-4-5-12(14(17)21-3)10-13(11)22(18,19)16-7-6-15-8-9-20-2/h4-5,10,15-16H,6-9H2,1-3H3.
What are the key properties of methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate?
methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate has a molecular weight of 330.41 g/mol, XLogP of 0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 120717524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).