methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride

C14H23ClN2O4S — CID 120716326

IUPACmethyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1ccc(C(=O)OC)cc1C.Cl
InChIInChI=1S/C14H22N2O4S.ClH/c1-4-7-15-8-9-16-21(18,19)13-6-5-12(10-11(13)2)14(17)20-3;/h5-6,10,15-16H,4,7-9H2,1-3H3;1H
InChIKeyLRGJJHBBEUGQID-UHFFFAOYSA-N
MW350.87 g/mol
LogP1.48
Rot. Bonds8

About methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride

methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride (PubChem CID 120716326) has the molecular formula C14H23ClN2O4S and a molecular weight of 350.87 g/mol. Its IUPAC name is methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
PubChem CID120716326
Molecular FormulaC14H23ClN2O4S
Molecular Weight350.87 g/mol
Exact Mass350.11
IUPAC Namemethyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1ccc(C(=O)OC)cc1C.Cl
InChIInChI=1S/C14H22N2O4S.ClH/c1-4-7-15-8-9-16-21(18,19)13-6-5-12(10-11(13)2)14(17)20-3;/h5-6,10,15-16H,4,7-9H2,1-3H3;1H
InChIKeyLRGJJHBBEUGQID-UHFFFAOYSA-N
XLogP1.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate
CID 120716497
methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
CID 120717524
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
dimethyl 2-[2-(ethylamino)ethylsulfamoyl]benzene-1,4-dicarboxylate
CID 119973483
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120715927
2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716521
methyl 3-chloro-4-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973152
methyl 5-ethyl-4-[2-(propylamino)ethylsulfamoyl]furan-2-carboxylate
CID 120715901
2-chloro-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715884
methyl 2-methyl-5-[2-(propylamino)ethylsulfamoyl]furan-3-carboxylate
CID 120715852

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride (CID 120716326) is methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride is CCCNCCNS(=O)(=O)c1ccc(C(=O)OC)cc1C.Cl.
What is the InChIKey of methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
The InChIKey is LRGJJHBBEUGQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S.ClH/c1-4-7-15-8-9-16-21(18,19)13-6-5-12(10-11(13)2)14(17)20-3;/h5-6,10,15-16H,4,7-9H2,1-3H3;1H.
What are the key properties of methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride has a molecular weight of 350.87 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 120716326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).