methyl 3-(3-aminopropylsulfamoylmethyl)benzoate

C12H18N2O4S — CID 43605718

IUPACmethyl 3-(3-aminopropylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NCCCN)c1
InChIInChI=1S/C12H18N2O4S/c1-18-12(15)11-5-2-4-10(8-11)9-19(16,17)14-7-3-6-13/h2,4-5,8,14H,3,6-7,9,13H2,1H3
InChIKeyVFLGDPUTXPVLEP-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.24
Rot. Bonds7

About methyl 3-(3-aminopropylsulfamoylmethyl)benzoate

methyl 3-(3-aminopropylsulfamoylmethyl)benzoate (PubChem CID 43605718) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 3-(3-aminopropylsulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-aminopropylsulfamoylmethyl)benzoate
PubChem CID43605718
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-(3-aminopropylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NCCCN)c1
InChIInChI=1S/C12H18N2O4S/c1-18-12(15)11-5-2-4-10(8-11)9-19(16,17)14-7-3-6-13/h2,4-5,8,14H,3,6-7,9,13H2,1H3
InChIKeyVFLGDPUTXPVLEP-UHFFFAOYSA-N
XLogP0.24
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.24
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-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
3-(3-methoxypropylsulfamoylmethyl)benzoic acid
CID 43362620
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
CID 115992108
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate
CID 119976076
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminopropylsulfamoylmethyl)benzoate?
The IUPAC name of methyl 3-(3-aminopropylsulfamoylmethyl)benzoate (CID 43605718) is methyl 3-(3-aminopropylsulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 3-(3-aminopropylsulfamoylmethyl)benzoate?
The canonical SMILES for methyl 3-(3-aminopropylsulfamoylmethyl)benzoate is COC(=O)c1cccc(CS(=O)(=O)NCCCN)c1.
What is the InChIKey of methyl 3-(3-aminopropylsulfamoylmethyl)benzoate?
The InChIKey is VFLGDPUTXPVLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-12(15)11-5-2-4-10(8-11)9-19(16,17)14-7-3-6-13/h2,4-5,8,14H,3,6-7,9,13H2,1H3.
What are the key properties of methyl 3-(3-aminopropylsulfamoylmethyl)benzoate?
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate has a molecular weight of 286.35 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminopropylsulfamoylmethyl)benzoate is sourced from PubChem (CID 43605718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).