2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione

C26H14F6N2O6S2 — CID 134257402

IUPAC2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione
SMILESO=C1c2nc(CS(=O)(=O)c3ccc(F)c(F)c3F)c(CS(=O)(=O)c3ccc(F)c(F)c3F)nc2C(=O)C2C=CC=CC12
InChIInChI=1S/C26H14F6N2O6S2/c27-13-5-7-17(21(31)19(13)29)41(37,38)9-15-16(10-42(39,40)18-8-6-14(28)20(30)22(18)32)34-24-23(33-15)25(35)11-3-1-2-4-12(11)26(24)36/h1-8,11-12H,9-10H2
InChIKeyJDYMVROKHTWWHJ-UHFFFAOYSA-N
MW628.53 g/mol
LogP4.00
Rot. Bonds6

About 2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione

2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione (PubChem CID 134257402) has the molecular formula C26H14F6N2O6S2 and a molecular weight of 628.53 g/mol. Its IUPAC name is 2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione.

Molecular Properties

Compound Name2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione
PubChem CID134257402
Molecular FormulaC26H14F6N2O6S2
Molecular Weight628.53 g/mol
Exact Mass628.02
IUPAC Name2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione
SMILESO=C1c2nc(CS(=O)(=O)c3ccc(F)c(F)c3F)c(CS(=O)(=O)c3ccc(F)c(F)c3F)nc2C(=O)C2C=CC=CC12
InChIInChI=1S/C26H14F6N2O6S2/c27-13-5-7-17(21(31)19(13)29)41(37,38)9-15-16(10-42(39,40)18-8-6-14(28)20(30)22(18)32)34-24-23(33-15)25(35)11-3-1-2-4-12(11)26(24)36/h1-8,11-12H,9-10H2
InChIKeyJDYMVROKHTWWHJ-UHFFFAOYSA-N
XLogP4.00
TPSA128.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione?
The IUPAC name of 2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione (CID 134257402) is 2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione.
What is the SMILES notation for 2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione?
The canonical SMILES for 2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione is O=C1c2nc(CS(=O)(=O)c3ccc(F)c(F)c3F)c(CS(=O)(=O)c3ccc(F)c(F)c3F)nc2C(=O)C2C=CC=CC12.
What is the InChIKey of 2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione?
The InChIKey is JDYMVROKHTWWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N2O6S2/c27-13-5-7-17(21(31)19(13)29)41(37,38)9-15-16(10-42(39,40)18-8-6-14(28)20(30)22(18)32)34-24-23(33-15)25(35)11-3-1-2-4-12(11)26(24)36/h1-8,11-12H,9-10H2.
What are the key properties of 2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione?
2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione has a molecular weight of 628.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2,3,4-trifluorophenyl)sulfonylmethyl]-5a,9a-dihydrobenzo[g]quinoxaline-5,10-dione is sourced from PubChem (CID 134257402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).