3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione

C27H20F2N2O6S2 — CID 134257505

IUPAC3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
SMILESC=C/C(=C(F)\C=C/C)S(=O)(=O)Cc1nc2c(nc1CS(=O)(=O)c1ccccc1F)C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H20F2N2O6S2/c1-3-9-18(28)22(4-2)38(34,35)14-20-21(15-39(36,37)23-13-8-7-12-19(23)29)31-25-24(30-20)26(32)16-10-5-6-11-17(16)27(25)33/h3-13H,2,14-15H2,1H3/b9-3-,22-18-
InChIKeyVHHJWBBIJLGCEJ-OOLNFXPWSA-N
MW570.60 g/mol
LogP4.22
Rot. Bonds8

About 3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione

3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione (PubChem CID 134257505) has the molecular formula C27H20F2N2O6S2 and a molecular weight of 570.60 g/mol. Its IUPAC name is 3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione.

Molecular Properties

Compound Name3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
PubChem CID134257505
Molecular FormulaC27H20F2N2O6S2
Molecular Weight570.60 g/mol
Exact Mass570.07
IUPAC Name3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
SMILESC=C/C(=C(F)\C=C/C)S(=O)(=O)Cc1nc2c(nc1CS(=O)(=O)c1ccccc1F)C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H20F2N2O6S2/c1-3-9-18(28)22(4-2)38(34,35)14-20-21(15-39(36,37)23-13-8-7-12-19(23)29)31-25-24(30-20)26(32)16-10-5-6-11-17(16)27(25)33/h3-13H,2,14-15H2,1H3/b9-3-,22-18-
InChIKeyVHHJWBBIJLGCEJ-OOLNFXPWSA-N
XLogP4.22
TPSA128.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The IUPAC name of 3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione (CID 134257505) is 3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione.
What is the SMILES notation for 3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The canonical SMILES for 3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione is C=C/C(=C(F)\C=C/C)S(=O)(=O)Cc1nc2c(nc1CS(=O)(=O)c1ccccc1F)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The InChIKey is VHHJWBBIJLGCEJ-OOLNFXPWSA-N. The full InChI is InChI=1S/C27H20F2N2O6S2/c1-3-9-18(28)22(4-2)38(34,35)14-20-21(15-39(36,37)23-13-8-7-12-19(23)29)31-25-24(30-20)26(32)16-10-5-6-11-17(16)27(25)33/h3-13H,2,14-15H2,1H3/b9-3-,22-18-.
What are the key properties of 3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione has a molecular weight of 570.60 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]sulfonylmethyl]-2-[(2-fluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione is sourced from PubChem (CID 134257505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).