2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione

C27H15F5N2O6S2 — CID 160598952

IUPAC2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
SMILESCc1ccc(S(=O)(=O)Cc2nc3c(nc2CS(=O)(=O)c2ccc(F)c(F)c2F)C(=O)c2ccccc2C3=O)c(F)c1F
InChIInChI=1S/C27H15F5N2O6S2/c1-12-6-8-18(22(31)20(12)29)41(37,38)10-16-17(11-42(39,40)19-9-7-15(28)21(30)23(19)32)34-25-24(33-16)26(35)13-4-2-3-5-14(13)27(25)36/h2-9H,10-11H2,1H3
InChIKeyQEVPLNKIUNAURC-UHFFFAOYSA-N
MW622.55 g/mol
LogP4.20
Rot. Bonds6

About 2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione

2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione (PubChem CID 160598952) has the molecular formula C27H15F5N2O6S2 and a molecular weight of 622.55 g/mol. Its IUPAC name is 2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione.

Molecular Properties

Compound Name2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
PubChem CID160598952
Molecular FormulaC27H15F5N2O6S2
Molecular Weight622.55 g/mol
Exact Mass622.03
IUPAC Name2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
SMILESCc1ccc(S(=O)(=O)Cc2nc3c(nc2CS(=O)(=O)c2ccc(F)c(F)c2F)C(=O)c2ccccc2C3=O)c(F)c1F
InChIInChI=1S/C27H15F5N2O6S2/c1-12-6-8-18(22(31)20(12)29)41(37,38)10-16-17(11-42(39,40)19-9-7-15(28)21(30)23(19)32)34-25-24(33-16)26(35)13-4-2-3-5-14(13)27(25)36/h2-9H,10-11H2,1H3
InChIKeyQEVPLNKIUNAURC-UHFFFAOYSA-N
XLogP4.20
TPSA128.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

CID 138699180
CID 138699180
CID 134257388
CID 134257388
CID 134257399
CID 134257399
CID 134257402
CID 134257402
CID 134257505
CID 134257505
CID 138699190
CID 138699190
CID 138699192
CID 138699192
CID 138699193
CID 138699193
CID 138699194
CID 138699194
CID 138699201
CID 138699201
CID 138699202
CID 138699202
CID 142285122
CID 142285122

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The IUPAC name of 2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione (CID 160598952) is 2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione.
What is the SMILES notation for 2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The canonical SMILES for 2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione is Cc1ccc(S(=O)(=O)Cc2nc3c(nc2CS(=O)(=O)c2ccc(F)c(F)c2F)C(=O)c2ccccc2C3=O)c(F)c1F.
What is the InChIKey of 2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
The InChIKey is QEVPLNKIUNAURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F5N2O6S2/c1-12-6-8-18(22(31)20(12)29)41(37,38)10-16-17(11-42(39,40)19-9-7-15(28)21(30)23(19)32)34-25-24(33-16)26(35)13-4-2-3-5-14(13)27(25)36/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione?
2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione has a molecular weight of 622.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluoro-4-methylphenyl)sulfonylmethyl]-3-[(2,3,4-trifluorophenyl)sulfonylmethyl]benzo[g]quinoxaline-5,10-dione is sourced from PubChem (CID 160598952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).