3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid

C13H13ClN2O4S — CID 83171927

IUPAC3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid
SMILESCc1cc2cccc(S(=O)(=O)NCCC(=O)O)c2nc1Cl
InChIInChI=1S/C13H13ClN2O4S/c1-8-7-9-3-2-4-10(12(9)16-13(8)14)21(19,20)15-6-5-11(17)18/h2-4,7,15H,5-6H2,1H3,(H,17,18)
InChIKeyYMHCUBXSJSUXKV-UHFFFAOYSA-N
MW328.78 g/mol
LogP1.95
Rot. Bonds5

About 3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid

3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid (PubChem CID 83171927) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid
PubChem CID83171927
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid
SMILESCc1cc2cccc(S(=O)(=O)NCCC(=O)O)c2nc1Cl
InChIInChI=1S/C13H13ClN2O4S/c1-8-7-9-3-2-4-10(12(9)16-13(8)14)21(19,20)15-6-5-11(17)18/h2-4,7,15H,5-6H2,1H3,(H,17,18)
InChIKeyYMHCUBXSJSUXKV-UHFFFAOYSA-N
XLogP1.95
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-hydroxybutyl)-3-methylquinoline-8-sulfonamide
CID 83173175
N-(3-aminopropyl)-2-chloro-3-methylquinoline-8-sulfonamide
CID 83223405
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136
3-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
CID 697936
1-(2-chloro-3-methylquinolin-8-yl)sulfonylazetidin-3-ol
CID 83224224
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 103099583
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501
N-(4-hydroxybutyl)-3-methylquinoline-8-sulfonamide
CID 106844087
3-methyl-N-[(E)-pent-3-enyl]quinoline-8-sulfonamide
CID 113236576

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid (CID 83171927) is 3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid is Cc1cc2cccc(S(=O)(=O)NCCC(=O)O)c2nc1Cl.
What is the InChIKey of 3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid?
The InChIKey is YMHCUBXSJSUXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-8-7-9-3-2-4-10(12(9)16-13(8)14)21(19,20)15-6-5-11(17)18/h2-4,7,15H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid?
3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid has a molecular weight of 328.78 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-methylquinolin-8-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 83171927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).