1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide

C13H17BrN2O3S — CID 16927317

IUPAC1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
SMILESCCCN1C(=O)CCc2cc(NS(=O)(=O)CBr)ccc21
InChIInChI=1S/C13H17BrN2O3S/c1-2-7-16-12-5-4-11(15-20(18,19)9-14)8-10(12)3-6-13(16)17/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyWSOSACGVAXYGSH-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.47
Rot. Bonds5

About 1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide

1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide (PubChem CID 16927317) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
PubChem CID16927317
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
SMILESCCCN1C(=O)CCc2cc(NS(=O)(=O)CBr)ccc21
InChIInChI=1S/C13H17BrN2O3S/c1-2-7-16-12-5-4-11(15-20(18,19)9-14)8-10(12)3-6-13(16)17/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyWSOSACGVAXYGSH-UHFFFAOYSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide (CID 16927317) is 1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide is CCCN1C(=O)CCc2cc(NS(=O)(=O)CBr)ccc21.
What is the InChIKey of 1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide?
The InChIKey is WSOSACGVAXYGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-2-7-16-12-5-4-11(15-20(18,19)9-14)8-10(12)3-6-13(16)17/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of 1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide?
1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide has a molecular weight of 361.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide is sourced from PubChem (CID 16927317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).