7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C21H16FN3O4S — CID 166464347

IUPAC7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2F)ccc1-c1ccccc1
InChIInChI=1S/C21H16FN3O4S/c1-12-9-14(7-8-15(12)13-5-3-2-4-6-13)25-30(28,29)19-11-18-17(10-16(19)22)23-20(26)21(27)24-18/h2-11,25H,1H3,(H,23,26)(H,24,27)
InChIKeyAWFCOUQTOGPTCG-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.13
Rot. Bonds4

About 7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 166464347) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is 7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound Name7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID166464347
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Name7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2F)ccc1-c1ccccc1
InChIInChI=1S/C21H16FN3O4S/c1-12-9-14(7-8-15(12)13-5-3-2-4-6-13)25-30(28,29)19-11-18-17(10-16(19)22)23-20(26)21(27)24-18/h2-11,25H,1H3,(H,23,26)(H,24,27)
InChIKeyAWFCOUQTOGPTCG-UHFFFAOYSA-N
XLogP3.13
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(3-chlorophenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503328
N-[3-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306637
N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306605
N-[4-(2-chlorophenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503383
N-[3-chloro-4-(2-fluoro-4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 176883710
7-methyl-N-(4-methylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 20914020
N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306384
N-[4-[3-(azetidin-1-yl)phenyl]-3-chlorophenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 172503347
ethyl 2-[2-chloro-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]phenyl]benzoate
CID 166464263
N-[4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]phenyl]acetamide
CID 46276494
N-(3-chloro-4-thiophen-3-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 166464278
6-chloro-N-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 53092136

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of 7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 166464347) is 7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for 7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for 7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is Cc1cc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2F)ccc1-c1ccccc1.
What is the InChIKey of 7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is AWFCOUQTOGPTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c1-12-9-14(7-8-15(12)13-5-3-2-4-6-13)25-30(28,29)19-11-18-17(10-16(19)22)23-20(26)21(27)24-18/h2-11,25H,1H3,(H,23,26)(H,24,27).
What are the key properties of 7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 425.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(3-methyl-4-phenylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 166464347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).