methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate

C12H18N2O4S — CID 119962127

IUPACmethyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCCN)c1C
InChIInChI=1S/C12H18N2O4S/c1-9-10(12(15)18-2)5-3-6-11(9)19(16,17)14-8-4-7-13/h3,5-6,14H,4,7-8,13H2,1-2H3
InChIKeyYDJPXEYNPAPFPY-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.41
Rot. Bonds6

About methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate

methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate (PubChem CID 119962127) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate
PubChem CID119962127
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCCN)c1C
InChIInChI=1S/C12H18N2O4S/c1-9-10(12(15)18-2)5-3-6-11(9)19(16,17)14-8-4-7-13/h3,5-6,14H,4,7-8,13H2,1-2H3
InChIKeyYDJPXEYNPAPFPY-UHFFFAOYSA-N
XLogP0.41
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.41
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-(4-aminobutylsulfamoyl)-2-methylbenzoate
CID 120583645
methyl 2-methyl-3-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973087
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
methyl 3-(butylsulfamoyl)-2-iodobenzoate
CID 23205828
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
methyl 3-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-2-methylbenzoate
CID 119983230
N-(3-aminopropyl)-2-methoxybenzenesulfonamide
CID 43605820
methyl 2-(5-methoxypentylsulfamoyl)benzoate
CID 103833559
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
methyl 3-(3-aminopropylsulfamoyl)thiophene-2-carboxylate
CID 43605768
methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride
CID 120706751
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
CID 119962169

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate?
The IUPAC name of methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate (CID 119962127) is methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate is COC(=O)c1cccc(S(=O)(=O)NCCCN)c1C.
What is the InChIKey of methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate?
The InChIKey is YDJPXEYNPAPFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9-10(12(15)18-2)5-3-6-11(9)19(16,17)14-8-4-7-13/h3,5-6,14H,4,7-8,13H2,1-2H3.
What are the key properties of methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate?
methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate has a molecular weight of 286.35 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 119962127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).