methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate

C13H15N3O4S — CID 104850376

IUPACmethyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(N)c2cccnc12
InChIInChI=1S/C13H15N3O4S/c1-20-12(17)6-8-16-21(18,19)11-5-4-10(14)9-3-2-7-15-13(9)11/h2-5,7,16H,6,8,14H2,1H3
InChIKeyMMPXOSQMPQFHFS-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.66
Rot. Bonds5

About methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate

methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate (PubChem CID 104850376) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate
PubChem CID104850376
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(N)c2cccnc12
InChIInChI=1S/C13H15N3O4S/c1-20-12(17)6-8-16-21(18,19)11-5-4-10(14)9-3-2-7-15-13(9)11/h2-5,7,16H,6,8,14H2,1H3
InChIKeyMMPXOSQMPQFHFS-UHFFFAOYSA-N
XLogP0.66
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-aminoquinolin-8-yl)sulfonylamino]butanamide
CID 104850380
N-[2-[(5-aminoquinolin-8-yl)sulfonylamino]ethyl]acetamide
CID 104850364
5-amino-N-[2-(dimethylamino)ethyl]quinoline-8-sulfonamide
CID 104850286
methyl 3-[(2-aminophenyl)sulfonylamino]propanoate
CID 43665938
5-amino-N-(cyclopentylmethyl)quinoline-8-sulfonamide
CID 104850349
5-amino-N-(4-hydroxypentan-2-yl)quinoline-8-sulfonamide
CID 104850522
5-amino-N-(1,2-oxazol-5-ylmethyl)quinoline-8-sulfonamide
CID 106413888
5-amino-N-(2H-tetrazol-5-ylmethyl)quinoline-8-sulfonamide
CID 104850425
methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate
CID 43617645
methyl 3-[(4-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665942
ethyl 2-[(5-aminoquinolin-8-yl)amino]acetate
CID 54860612
ethyl 3-[(2-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 55207055

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate (CID 104850376) is methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1ccc(N)c2cccnc12.
What is the InChIKey of methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate?
The InChIKey is MMPXOSQMPQFHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-20-12(17)6-8-16-21(18,19)11-5-4-10(14)9-3-2-7-15-13(9)11/h2-5,7,16H,6,8,14H2,1H3.
What are the key properties of methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate?
methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate has a molecular weight of 309.35 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate is sourced from PubChem (CID 104850376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).