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

C26H19Cl2F3N4O3S — CID 170342690

IUPAC[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinic acid
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)
InChIKeyIFUYNCGFKRHLHD-UHFFFAOYSA-N
MW595.43 g/mol
LogP6.86
Rot. Bonds9

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

[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinic acid (PubChem CID 170342690) has the molecular formula C26H19Cl2F3N4O3S and a molecular weight of 595.43 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]methanesulfinic acid.

Molecular Properties

Compound Name[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinic acid
PubChem CID170342690
Molecular FormulaC26H19Cl2F3N4O3S
Molecular Weight595.43 g/mol
Exact Mass594.05
IUPAC Name[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinic acid
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)
InChIKeyIFUYNCGFKRHLHD-UHFFFAOYSA-N
XLogP6.86
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.43
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]methanesulfinic acid?
The IUPAC name of [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinic acid (CID 170342690) is [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinic acid.
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]methanesulfinic acid?
The canonical SMILES for [6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinic acid 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]methanesulfinic acid?
The InChIKey is IFUYNCGFKRHLHD-UHFFFAOYSA-N. 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).
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]methanesulfinic acid?
[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinic acid has a molecular weight of 595.43 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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]methanesulfinic acid is sourced from PubChem (CID 170342690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).