6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

C18H16F2N4O6S2 — CID 31760204

IUPAC6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C18H16F2N4O6S2/c19-12-2-1-3-13(20)16(12)32(29,30)24-8-6-23(7-9-24)31(27,28)11-4-5-14-15(10-11)22-18(26)17(25)21-14/h1-5,10H,6-9H2,(H,21,25)(H,22,26)
InChIKeySANZMXJMGGNCNN-UHFFFAOYSA-N
MW486.48 g/mol
LogP0.19
Rot. Bonds4

About 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 31760204) has the molecular formula C18H16F2N4O6S2 and a molecular weight of 486.48 g/mol. Its IUPAC name is 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
PubChem CID31760204
Molecular FormulaC18H16F2N4O6S2
Molecular Weight486.48 g/mol
Exact Mass486.05
IUPAC Name6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C18H16F2N4O6S2/c19-12-2-1-3-13(20)16(12)32(29,30)24-8-6-23(7-9-24)31(27,28)11-4-5-14-15(10-11)22-18(26)17(25)21-14/h1-5,10H,6-9H2,(H,21,25)(H,22,26)
InChIKeySANZMXJMGGNCNN-UHFFFAOYSA-N
XLogP0.19
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (CID 31760204) is 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc2[nH]c1=O.
What is the InChIKey of 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is SANZMXJMGGNCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O6S2/c19-12-2-1-3-13(20)16(12)32(29,30)24-8-6-23(7-9-24)31(27,28)11-4-5-14-15(10-11)22-18(26)17(25)21-14/h1-5,10H,6-9H2,(H,21,25)(H,22,26).
What are the key properties of 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 486.48 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 31760204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).