4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide

C23H20BrN3O4S — CID 59700592

IUPAC4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCN(Cc1cccc(C(=O)N2CC(=O)Nc3ccccc32)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrN3O4S/c1-26(32(30,31)19-11-9-18(24)10-12-19)14-16-5-4-6-17(13-16)23(29)27-15-22(28)25-20-7-2-3-8-21(20)27/h2-13H,14-15H2,1H3,(H,25,28)
InChIKeyOTDCXUOQQCLBTQ-UHFFFAOYSA-N
MW514.40 g/mol
LogP3.87
Rot. Bonds5

About 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide

4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide (PubChem CID 59700592) has the molecular formula C23H20BrN3O4S and a molecular weight of 514.40 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide
PubChem CID59700592
Molecular FormulaC23H20BrN3O4S
Molecular Weight514.40 g/mol
Exact Mass513.04
IUPAC Name4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCN(Cc1cccc(C(=O)N2CC(=O)Nc3ccccc32)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrN3O4S/c1-26(32(30,31)19-11-9-18(24)10-12-19)14-16-5-4-6-17(13-16)23(29)27-15-22(28)25-20-7-2-3-8-21(20)27/h2-13H,14-15H2,1H3,(H,25,28)
InChIKeyOTDCXUOQQCLBTQ-UHFFFAOYSA-N
XLogP3.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-[3-(methoxymethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 26263034
4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 43156396
N-methyl-N-(4-methylphenyl)-3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)benzenesulfonamide
CID 26860472
4-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]-1,3-dihydroquinoxalin-2-one
CID 38098863
N,N-bis(2-methylpropyl)-4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)benzenesulfonamide
CID 16863940
4-[3-(morpholin-4-ylmethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 30398183
4-(3-fluorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 3159804
4-chloro-N-methyl-N-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]benzenesulfonamide
CID 51142515
4-(3-methylsulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 16863988
4-(4-bromo-3-chlorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 80948248
4-(3-morpholin-4-ylsulfonylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 43004414
N-cyclohexyl-N-ethyl-4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)benzenesulfonamide
CID 16864013

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide (CID 59700592) is 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide is CN(Cc1cccc(C(=O)N2CC(=O)Nc3ccccc32)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is OTDCXUOQQCLBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O4S/c1-26(32(30,31)19-11-9-18(24)10-12-19)14-16-5-4-6-17(13-16)23(29)27-15-22(28)25-20-7-2-3-8-21(20)27/h2-13H,14-15H2,1H3,(H,25,28).
What are the key properties of 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide?
4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 514.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[[3-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 59700592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).