N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C26H24ClF3N4O4S — CID 57493726

IUPACN-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCOc1cc(COc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H24ClF3N4O4S/c1-34(2)13-14-37-22-15-17(11-12-19(22)27)16-38-25-24(31-20-8-4-5-9-21(20)32-25)33-39(35,36)23-10-6-3-7-18(23)26(28,29)30/h3-12,15H,13-14,16H2,1-2H3,(H,31,33)
InChIKeyUNZQQPYSJAOLTD-UHFFFAOYSA-N
MW581.02 g/mol
LogP5.62
Rot. Bonds10

About N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 57493726) has the molecular formula C26H24ClF3N4O4S and a molecular weight of 581.02 g/mol. Its IUPAC name is N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID57493726
Molecular FormulaC26H24ClF3N4O4S
Molecular Weight581.02 g/mol
Exact Mass580.12
IUPAC NameN-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCOc1cc(COc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H24ClF3N4O4S/c1-34(2)13-14-37-22-15-17(11-12-19(22)27)16-38-25-24(31-20-8-4-5-9-21(20)32-25)33-39(35,36)23-10-6-3-7-18(23)26(28,29)30/h3-12,15H,13-14,16H2,1-2H3,(H,31,33)
InChIKeyUNZQQPYSJAOLTD-UHFFFAOYSA-N
XLogP5.62
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.02
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 57493726) is N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is CN(C)CCOc1cc(COc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UNZQQPYSJAOLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O4S/c1-34(2)13-14-37-22-15-17(11-12-19(22)27)16-38-25-24(31-20-8-4-5-9-21(20)32-25)33-39(35,36)23-10-6-3-7-18(23)26(28,29)30/h3-12,15H,13-14,16H2,1-2H3,(H,31,33).
What are the key properties of N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 581.02 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57493726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).