2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione

C22H26N2O6S2 — CID 138699180

IUPAC2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione
SMILESCCCCS(=O)(=O)Cc1nc2c(nc1CS(=O)(=O)CCCC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H26N2O6S2/c1-3-5-11-31(27,28)13-17-18(14-32(29,30)12-6-4-2)24-20-19(23-17)21(25)15-9-7-8-10-16(15)22(20)26/h7-10H,3-6,11-14H2,1-2H3
InChIKeyPJEIHIFGHJVNGO-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.68
Rot. Bonds10

About 2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione

2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione (PubChem CID 138699180) has the molecular formula C22H26N2O6S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione.

Molecular Properties

Compound Name2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione
PubChem CID138699180
Molecular FormulaC22H26N2O6S2
Molecular Weight478.59 g/mol
Exact Mass478.12
IUPAC Name2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione
SMILESCCCCS(=O)(=O)Cc1nc2c(nc1CS(=O)(=O)CCCC)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H26N2O6S2/c1-3-5-11-31(27,28)13-17-18(14-32(29,30)12-6-4-2)24-20-19(23-17)21(25)15-9-7-8-10-16(15)22(20)26/h7-10H,3-6,11-14H2,1-2H3
InChIKeyPJEIHIFGHJVNGO-UHFFFAOYSA-N
XLogP2.68
TPSA128.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione?
The IUPAC name of 2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione (CID 138699180) is 2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione.
What is the SMILES notation for 2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione?
The canonical SMILES for 2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione is CCCCS(=O)(=O)Cc1nc2c(nc1CS(=O)(=O)CCCC)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione?
The InChIKey is PJEIHIFGHJVNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S2/c1-3-5-11-31(27,28)13-17-18(14-32(29,30)12-6-4-2)24-20-19(23-17)21(25)15-9-7-8-10-16(15)22(20)26/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of 2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione?
2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione has a molecular weight of 478.59 g/mol, XLogP of 2.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(butylsulfonylmethyl)benzo[g]quinoxaline-5,10-dione is sourced from PubChem (CID 138699180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).