N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide

C13H16FN3O2S — CID 86807093

IUPACN-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNc1ccnc2c(F)cccc12
InChIInChI=1S/C13H16FN3O2S/c1-2-20(18,19)17-9-8-15-12-6-7-16-13-10(12)4-3-5-11(13)14/h3-7,17H,2,8-9H2,1H3,(H,15,16)
InChIKeyYJUVHRNFZMRWMS-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.73
Rot. Bonds6

About N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide

N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide (PubChem CID 86807093) has the molecular formula C13H16FN3O2S and a molecular weight of 297.35 g/mol. Its IUPAC name is N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide
PubChem CID86807093
Molecular FormulaC13H16FN3O2S
Molecular Weight297.35 g/mol
Exact Mass297.09
IUPAC NameN-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNc1ccnc2c(F)cccc12
InChIInChI=1S/C13H16FN3O2S/c1-2-20(18,19)17-9-8-15-12-6-7-16-13-10(12)4-3-5-11(13)14/h3-7,17H,2,8-9H2,1H3,(H,15,16)
InChIKeyYJUVHRNFZMRWMS-UHFFFAOYSA-N
XLogP1.73
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide (CID 86807093) is N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCNc1ccnc2c(F)cccc12.
What is the InChIKey of N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide?
The InChIKey is YJUVHRNFZMRWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-2-20(18,19)17-9-8-15-12-6-7-16-13-10(12)4-3-5-11(13)14/h3-7,17H,2,8-9H2,1H3,(H,15,16).
What are the key properties of N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide?
N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide has a molecular weight of 297.35 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8-fluoroquinolin-4-yl)amino]ethyl]ethanesulfonamide is sourced from PubChem (CID 86807093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).