[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate

C26H18Cl2F3N4O3S- — CID 170342689

IUPAC[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate
SMILESN#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(CS(=O)[O-])cnc4c3)cc2)cc(Cl)c1OCCCl
InChIInChI=1S/C26H19Cl2F3N4O3S/c27-7-8-38-25-18(12-32)9-21(11-22(25)28)35(15-26(29,30)31)20-4-1-16(2-5-20)17-3-6-23-24(10-17)33-13-19(34-23)14-39(36)37/h1-6,9-11,13H,7-8,14-15H2,(H,36,37)/p-1
InChIKeyIFUYNCGFKRHLHD-UHFFFAOYSA-M
MW594.42 g/mol
LogP6.52
Rot. Bonds9

About [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate

[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate (PubChem CID 170342689) has the molecular formula C26H18Cl2F3N4O3S- and a molecular weight of 594.42 g/mol. Its IUPAC name is [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate
PubChem CID170342689
Molecular FormulaC26H18Cl2F3N4O3S-
Molecular Weight594.42 g/mol
Exact Mass593.04
IUPAC Name[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate
SMILESN#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(CS(=O)[O-])cnc4c3)cc2)cc(Cl)c1OCCCl
InChIInChI=1S/C26H19Cl2F3N4O3S/c27-7-8-38-25-18(12-32)9-21(11-22(25)28)35(15-26(29,30)31)20-4-1-16(2-5-20)17-3-6-23-24(10-17)33-13-19(34-23)14-39(36)37/h1-6,9-11,13H,7-8,14-15H2,(H,36,37)/p-1
InChIKeyIFUYNCGFKRHLHD-UHFFFAOYSA-M
XLogP6.52
TPSA102.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.42
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate?
The IUPAC name of [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate (CID 170342689) is [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate.
What is the SMILES notation for [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate?
The canonical SMILES for [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate is N#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(CS(=O)[O-])cnc4c3)cc2)cc(Cl)c1OCCCl.
What is the InChIKey of [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate?
The InChIKey is IFUYNCGFKRHLHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19Cl2F3N4O3S/c27-7-8-38-25-18(12-32)9-21(11-22(25)28)35(15-26(29,30)31)20-4-1-16(2-5-20)17-3-6-23-24(10-17)33-13-19(34-23)14-39(36)37/h1-6,9-11,13H,7-8,14-15H2,(H,36,37)/p-1.
What are the key properties of [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate?
[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate has a molecular weight of 594.42 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate is sourced from PubChem (CID 170342689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).