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

C26H20Cl2F3N5O3S — CID 169251812

IUPACN-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C26H20Cl2F3N5O3S/c1-40(37,38)35-24-14-33-23-11-17(4-7-22(23)34-24)16-2-5-19(6-3-16)36(15-26(29,30)31)20-10-18(13-32)25(21(28)12-20)39-9-8-27/h2-7,10-12,14H,8-9,15H2,1H3,(H,34,35)
InChIKeyXTTUVDJDDFXEBK-UHFFFAOYSA-N
MW610.45 g/mol
LogP6.51
Rot. Bonds9

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

N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 169251812) has the molecular formula C26H20Cl2F3N5O3S and a molecular weight of 610.45 g/mol. Its IUPAC name is N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID169251812
Molecular FormulaC26H20Cl2F3N5O3S
Molecular Weight610.45 g/mol
Exact Mass609.06
IUPAC NameN-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C26H20Cl2F3N5O3S/c1-40(37,38)35-24-14-33-23-11-17(4-7-22(23)34-24)16-2-5-19(6-3-16)36(15-26(29,30)31)20-10-18(13-32)25(21(28)12-20)39-9-8-27/h2-7,10-12,14H,8-9,15H2,1H3,(H,34,35)
InChIKeyXTTUVDJDDFXEBK-UHFFFAOYSA-N
XLogP6.51
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.45
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide (CID 169251812) is N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is XTTUVDJDDFXEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N5O3S/c1-40(37,38)35-24-14-33-23-11-17(4-7-22(23)34-24)16-2-5-19(6-3-16)36(15-26(29,30)31)20-10-18(13-32)25(21(28)12-20)39-9-8-27/h2-7,10-12,14H,8-9,15H2,1H3,(H,34,35).
What are the key properties of N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 610.45 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 169251812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).