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

C15H25ClN2O4S — CID 120716016

IUPACethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cc(C(=O)OCC)ccc1C.Cl
InChIInChI=1S/C15H24N2O4S.ClH/c1-4-8-16-9-10-17-22(19,20)14-11-13(7-6-12(14)3)15(18)21-5-2;/h6-7,11,16-17H,4-5,8-10H2,1-3H3;1H
InChIKeyVJIYDYVGBBCWTJ-UHFFFAOYSA-N
MW364.90 g/mol
LogP1.87
Rot. Bonds9

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

ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride (PubChem CID 120716016) has the molecular formula C15H25ClN2O4S and a molecular weight of 364.90 g/mol. Its IUPAC name is ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
PubChem CID120716016
Molecular FormulaC15H25ClN2O4S
Molecular Weight364.90 g/mol
Exact Mass364.12
IUPAC Nameethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cc(C(=O)OCC)ccc1C.Cl
InChIInChI=1S/C15H24N2O4S.ClH/c1-4-8-16-9-10-17-22(19,20)14-11-13(7-6-12(14)3)15(18)21-5-2;/h6-7,11,16-17H,4-5,8-10H2,1-3H3;1H
InChIKeyVJIYDYVGBBCWTJ-UHFFFAOYSA-N
XLogP1.87
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 51.87
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

methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716326
ethyl 3-[(2-amino-2-methylpropyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120711506
ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
CID 120706731
ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride
CID 120715587
methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
CID 120717524
2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716521
ethyl 3-[(1-amino-2-methylpropan-2-yl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120709189
5-acetyl-2-methyl-N-propylbenzenesulfonamide
CID 39357440
methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate
CID 120716497
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 120708944
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride (CID 120716016) is ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride is CCCNCCNS(=O)(=O)c1cc(C(=O)OCC)ccc1C.Cl.
What is the InChIKey of ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
The InChIKey is VJIYDYVGBBCWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S.ClH/c1-4-8-16-9-10-17-22(19,20)14-11-13(7-6-12(14)3)15(18)21-5-2;/h6-7,11,16-17H,4-5,8-10H2,1-3H3;1H.
What are the key properties of ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride has a molecular weight of 364.90 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 120716016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).