methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate

C13H13ClN2O4S — CID 61053588

IUPACmethyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C13H13ClN2O4S/c1-20-13(17)6-7-15-21(18,19)10-3-4-11-9(8-10)2-5-12(14)16-11/h2-5,8,15H,6-7H2,1H3
InChIKeyZCRUPBDZMDOUDU-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.73
Rot. Bonds5

About methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate

methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate (PubChem CID 61053588) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate
PubChem CID61053588
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Namemethyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C13H13ClN2O4S/c1-20-13(17)6-7-15-21(18,19)10-3-4-11-9(8-10)2-5-12(14)16-11/h2-5,8,15H,6-7H2,1H3
InChIKeyZCRUPBDZMDOUDU-UHFFFAOYSA-N
XLogP1.73
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloroquinolin-6-yl)sulfonylamino]butanamide
CID 60864854
2-chloro-N-(2-sulfamoylethyl)quinoline-6-sulfonamide
CID 43552240
2-chloro-N-(2,3-dimethylbutyl)quinoline-6-sulfonamide
CID 64570321
methyl 3-[(3,5-dichlorophenyl)sulfonylamino]propanoate
CID 3874327
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
2-chloro-N-(1-methoxypropan-2-yl)quinoline-6-sulfonamide
CID 43456723
methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
CID 43665935
2-chloro-N-(2-methylpropoxy)quinoline-6-sulfonamide
CID 107856698
2-chloro-N-(1-hydroxybutan-2-yl)quinoline-6-sulfonamide
CID 61052466
methyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 43665916
ethyl 3-[(6-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 60730690
2-amino-N-(4-methoxybutyl)quinoline-6-sulfonamide
CID 62157318

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate (CID 61053588) is methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate?
The InChIKey is ZCRUPBDZMDOUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-20-13(17)6-7-15-21(18,19)10-3-4-11-9(8-10)2-5-12(14)16-11/h2-5,8,15H,6-7H2,1H3.
What are the key properties of methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate?
methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate has a molecular weight of 328.78 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate is sourced from PubChem (CID 61053588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).