N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C18H19FN4O4S — CID 55511899

IUPACN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCN(C)C(CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cccc(F)c1
InChIInChI=1S/C18H19FN4O4S/c1-23(2)16(11-4-3-5-12(19)8-11)10-20-28(26,27)13-6-7-14-15(9-13)22-18(25)17(24)21-14/h3-9,16,20H,10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyAALHPYAFLQOMNR-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.94
Rot. Bonds6

About N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 55511899) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID55511899
Molecular FormulaC18H19FN4O4S
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCN(C)C(CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cccc(F)c1
InChIInChI=1S/C18H19FN4O4S/c1-23(2)16(11-4-3-5-12(19)8-11)10-20-28(26,27)13-6-7-14-15(9-13)22-18(25)17(24)21-14/h3-9,16,20H,10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyAALHPYAFLQOMNR-UHFFFAOYSA-N
XLogP0.94
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 55511967
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 47006075
4-acetyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 47006082
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110419561
1-[1-(dimethylamino)-2-(dimethylsulfamoylamino)ethyl]-3-fluorobenzene
CID 134035716
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 47006077
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 7497842
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-phenylbenzenesulfonamide
CID 39982559
5-bromo-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]thiophene-2-sulfonamide
CID 55353993
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-phenylmethanesulfonamide
CID 51249056
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 47025184
3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid
CID 136531082

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 55511899) is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is CN(C)C(CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cccc(F)c1.
What is the InChIKey of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is AALHPYAFLQOMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S/c1-23(2)16(11-4-3-5-12(19)8-11)10-20-28(26,27)13-6-7-14-15(9-13)22-18(25)17(24)21-14/h3-9,16,20H,10H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 406.44 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 55511899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).