ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate

C13H20N2O4S — CID 120706731

IUPACethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C13H20N2O4S/c1-3-19-13(16)11-6-5-10(2)12(9-11)20(17,18)15-8-4-7-14/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyGUXHDBRYJRAQLI-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.80
Rot. Bonds7

About ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate

ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate (PubChem CID 120706731) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
PubChem CID120706731
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)NCCCN)c1
InChIInChI=1S/C13H20N2O4S/c1-3-19-13(16)11-6-5-10(2)12(9-11)20(17,18)15-8-4-7-14/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyGUXHDBRYJRAQLI-UHFFFAOYSA-N
XLogP0.80
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.80
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
ethyl 3-[(2-amino-2-methylpropyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120711506
ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride
CID 120715587
ethyl 3-[(1-amino-2-methylpropan-2-yl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120709189
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
CID 119962169
ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 120708944
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
5-acetyl-2-methyl-N-propylbenzenesulfonamide
CID 39357440
methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
CID 55229717
ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate
CID 120896425
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate?
The IUPAC name of ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate (CID 120706731) is ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate is CCOC(=O)c1ccc(C)c(S(=O)(=O)NCCCN)c1.
What is the InChIKey of ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate?
The InChIKey is GUXHDBRYJRAQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-19-13(16)11-6-5-10(2)12(9-11)20(17,18)15-8-4-7-14/h5-6,9,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate?
ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate has a molecular weight of 300.38 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 120706731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).