3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile

C26H19Cl2F3N4O3S — CID 169252019

IUPAC3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
SMILESCS(=O)(=O)c1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C26H19Cl2F3N4O3S/c1-39(36,37)24-14-33-23-11-17(4-7-22(23)34-24)16-2-5-19(6-3-16)35(15-26(29,30)31)20-10-18(13-32)25(21(28)12-20)38-9-8-27/h2-7,10-12,14H,8-9,15H2,1H3
InChIKeyXVDUSMBKVCRHGH-UHFFFAOYSA-N
MW595.43 g/mol
LogP6.54
Rot. Bonds8

About 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile (PubChem CID 169252019) has the molecular formula C26H19Cl2F3N4O3S and a molecular weight of 595.43 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
PubChem CID169252019
Molecular FormulaC26H19Cl2F3N4O3S
Molecular Weight595.43 g/mol
Exact Mass594.05
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
SMILESCS(=O)(=O)c1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C26H19Cl2F3N4O3S/c1-39(36,37)24-14-33-23-11-17(4-7-22(23)34-24)16-2-5-19(6-3-16)35(15-26(29,30)31)20-10-18(13-32)25(21(28)12-20)38-9-8-27/h2-7,10-12,14H,8-9,15H2,1H3
InChIKeyXVDUSMBKVCRHGH-UHFFFAOYSA-N
XLogP6.54
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.43
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 169251812
3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
CID 169251905
2-(2-Chloroethoxy)-5-methyl-3-methylchloranuidylbenzonitrile;ethane;6-(4-methylphenyl)-2-methylsulfanylquinoxaline;1,1,1-trifluorobutane
CID 169251938
N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 169252008
3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
CID 169252121
3-chloro-2-cyclopropyloxy-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
CID 169252263
[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate
CID 170342689
[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinate
CID 170342693
N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170396753
N-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide
CID 170396864
N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170396867
[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfinic acid
CID 170342690

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile (CID 169252019) is 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile is CS(=O)(=O)c1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
The InChIKey is XVDUSMBKVCRHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3N4O3S/c1-39(36,37)24-14-33-23-11-17(4-7-22(23)34-24)16-2-5-19(6-3-16)35(15-26(29,30)31)20-10-18(13-32)25(21(28)12-20)38-9-8-27/h2-7,10-12,14H,8-9,15H2,1H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile has a molecular weight of 595.43 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile is sourced from PubChem (CID 169252019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).