6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione

C19H16F2N4O5S — CID 166185922

IUPAC6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H16F2N4O5S/c20-12-2-1-3-13(21)16(12)31(29,30)25-8-6-24(7-9-25)19(28)11-4-5-14-15(10-11)23-18(27)17(26)22-14/h1-5,10H,6-9H2,(H,22,26)(H,23,27)
InChIKeyHUOYWSSROGTOLK-UHFFFAOYSA-N
MW450.42 g/mol
LogP0.64
Rot. Bonds3

About 6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione

6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 166185922) has the molecular formula C19H16F2N4O5S and a molecular weight of 450.42 g/mol. Its IUPAC name is 6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID166185922
Molecular FormulaC19H16F2N4O5S
Molecular Weight450.42 g/mol
Exact Mass450.08
IUPAC Name6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H16F2N4O5S/c20-12-2-1-3-13(21)16(12)31(29,30)25-8-6-24(7-9-25)19(28)11-4-5-14-15(10-11)23-18(27)17(26)22-14/h1-5,10H,6-9H2,(H,22,26)(H,23,27)
InChIKeyHUOYWSSROGTOLK-UHFFFAOYSA-N
XLogP0.64
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-bromophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 34518015
(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55704253
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 31927908
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 17485336
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 17483441
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one
CID 154704989
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 43059571
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
CID 16581811
(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38565027
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9094624
(4-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181355
4-ethyl-7-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
CID 38072730

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione (CID 166185922) is 6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione is O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is HUOYWSSROGTOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O5S/c20-12-2-1-3-13(21)16(12)31(29,30)25-8-6-24(7-9-25)19(28)11-4-5-14-15(10-11)23-18(27)17(26)22-14/h1-5,10H,6-9H2,(H,22,26)(H,23,27).
What are the key properties of 6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 450.42 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 166185922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).