methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate

C12H19N3O4S — CID 106341818

IUPACmethyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCCNS(C)(=O)=O
InChIInChI=1S/C12H19N3O4S/c1-19-12(16)10-8-9(13)4-5-11(10)14-6-3-7-15-20(2,17)18/h4-5,8,14-15H,3,6-7,13H2,1-2H3
InChIKeyXHBDCTCHVWMNRA-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.41
Rot. Bonds7

About methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate

methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate (PubChem CID 106341818) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
PubChem CID106341818
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCCNS(C)(=O)=O
InChIInChI=1S/C12H19N3O4S/c1-19-12(16)10-8-9(13)4-5-11(10)14-6-3-7-15-20(2,17)18/h4-5,8,14-15H,3,6-7,13H2,1-2H3
InChIKeyXHBDCTCHVWMNRA-UHFFFAOYSA-N
XLogP0.41
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902
N-[3-(4-amino-2-bromoanilino)propyl]methanesulfonamide
CID 106333784
5-amino-2-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333697
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115661
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271
propan-2-yl 5-amino-2-(butylamino)benzoate
CID 100638483
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate (CID 106341818) is methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate is COC(=O)c1cc(N)ccc1NCCCNS(C)(=O)=O.
What is the InChIKey of methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate?
The InChIKey is XHBDCTCHVWMNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-19-12(16)10-8-9(13)4-5-11(10)14-6-3-7-15-20(2,17)18/h4-5,8,14-15H,3,6-7,13H2,1-2H3.
What are the key properties of methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate?
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate has a molecular weight of 301.37 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate is sourced from PubChem (CID 106341818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).