propyl 3-(2-aminoethylsulfamoylamino)benzoate

C12H19N3O4S — CID 84761012

IUPACpropyl 3-(2-aminoethylsulfamoylamino)benzoate
SMILESCCCOC(=O)c1cccc(NS(=O)(=O)NCCN)c1
InChIInChI=1S/C12H19N3O4S/c1-2-8-19-12(16)10-4-3-5-11(9-10)15-20(17,18)14-7-6-13/h3-5,9,14-15H,2,6-8,13H2,1H3
InChIKeyGKYZUNBLGLKMFF-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.46
Rot. Bonds8

About propyl 3-(2-aminoethylsulfamoylamino)benzoate

propyl 3-(2-aminoethylsulfamoylamino)benzoate (PubChem CID 84761012) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is propyl 3-(2-aminoethylsulfamoylamino)benzoate.

Molecular Properties

Compound Namepropyl 3-(2-aminoethylsulfamoylamino)benzoate
PubChem CID84761012
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namepropyl 3-(2-aminoethylsulfamoylamino)benzoate
SMILESCCCOC(=O)c1cccc(NS(=O)(=O)NCCN)c1
InChIInChI=1S/C12H19N3O4S/c1-2-8-19-12(16)10-4-3-5-11(9-10)15-20(17,18)14-7-6-13/h3-5,9,14-15H,2,6-8,13H2,1H3
InChIKeyGKYZUNBLGLKMFF-UHFFFAOYSA-N
XLogP0.46
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 3-(2-aminoethylsulfamoylamino)benzoate
CID 84761011
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
propyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096552
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19171675
propyl 3-(methylcarbamothioylamino)benzoate
CID 2185770
sodium N-(3-ethoxycarbonylphenyl)sulfamate
CID 23679809
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450
propyl 3-acetylbenzoate
CID 153251461
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid
CID 2787757

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2-aminoethylsulfamoylamino)benzoate?
The IUPAC name of propyl 3-(2-aminoethylsulfamoylamino)benzoate (CID 84761012) is propyl 3-(2-aminoethylsulfamoylamino)benzoate.
What is the SMILES notation for propyl 3-(2-aminoethylsulfamoylamino)benzoate?
The canonical SMILES for propyl 3-(2-aminoethylsulfamoylamino)benzoate is CCCOC(=O)c1cccc(NS(=O)(=O)NCCN)c1.
What is the InChIKey of propyl 3-(2-aminoethylsulfamoylamino)benzoate?
The InChIKey is GKYZUNBLGLKMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-2-8-19-12(16)10-4-3-5-11(9-10)15-20(17,18)14-7-6-13/h3-5,9,14-15H,2,6-8,13H2,1H3.
What are the key properties of propyl 3-(2-aminoethylsulfamoylamino)benzoate?
propyl 3-(2-aminoethylsulfamoylamino)benzoate has a molecular weight of 301.37 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-aminoethylsulfamoylamino)benzoate is sourced from PubChem (CID 84761012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).