ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride

C13H21ClN2O4S — CID 119972640

IUPACethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCC(C)N)cc1.Cl
InChIInChI=1S/C13H20N2O4S.ClH/c1-3-19-13(16)11-4-6-12(7-5-11)20(17,18)15-9-8-10(2)14;/h4-7,10,15H,3,8-9,14H2,1-2H3;1H
InChIKeyBWAAXOUOQBLVFK-UHFFFAOYSA-N
MW336.84 g/mol
LogP1.30
Rot. Bonds7

About ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride

ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride (PubChem CID 119972640) has the molecular formula C13H21ClN2O4S and a molecular weight of 336.84 g/mol. Its IUPAC name is ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
PubChem CID119972640
Molecular FormulaC13H21ClN2O4S
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC Nameethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCCC(C)N)cc1.Cl
InChIInChI=1S/C13H20N2O4S.ClH/c1-3-19-13(16)11-4-6-12(7-5-11)20(17,18)15-9-8-10(2)14;/h4-7,10,15H,3,8-9,14H2,1-2H3;1H
InChIKeyBWAAXOUOQBLVFK-UHFFFAOYSA-N
XLogP1.30
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[(4-ethoxycarbonylphenyl)sulfonylamino]ethyl-dimethylazanium
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ethyl 4-(2-hydroxypentylsulfamoyl)benzoate
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ethyl 4-(hydrazinesulfonyl)benzoate
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ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
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N-(3-aminobutyl)-4-propylbenzenesulfonamide;hydrochloride
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ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
ethyl 4-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]sulfamoyl]benzoate
CID 8800833
ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate
CID 162413055
N-(3-aminobutyl)-4-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119972659
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CID 119972505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride?
The IUPAC name of ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride (CID 119972640) is ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride?
The canonical SMILES for ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride is CCOC(=O)c1ccc(S(=O)(=O)NCCC(C)N)cc1.Cl.
What is the InChIKey of ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride?
The InChIKey is BWAAXOUOQBLVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S.ClH/c1-3-19-13(16)11-4-6-12(7-5-11)20(17,18)15-9-8-10(2)14;/h4-7,10,15H,3,8-9,14H2,1-2H3;1H.
What are the key properties of ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride?
ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride has a molecular weight of 336.84 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride is sourced from PubChem (CID 119972640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).