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

C25H19ClF3N5O3S — CID 170396753

IUPACN-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1c(Cl)cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(NS(C)(=O)=O)cnc4c3)cc2)cc1C#N
InChIInChI=1S/C25H19ClF3N5O3S/c1-37-24-17(12-30)9-19(11-20(24)26)34(14-25(27,28)29)18-6-3-15(4-7-18)16-5-8-21-22(10-16)31-13-23(32-21)33-38(2,35)36/h3-11,13H,14H2,1-2H3,(H,32,33)
InChIKeyAYYUDUOIGSNOTA-UHFFFAOYSA-N
MW561.97 g/mol
LogP5.90
Rot. Bonds7

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

N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 170396753) has the molecular formula C25H19ClF3N5O3S and a molecular weight of 561.97 g/mol. Its IUPAC name is N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID170396753
Molecular FormulaC25H19ClF3N5O3S
Molecular Weight561.97 g/mol
Exact Mass561.08
IUPAC NameN-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCOc1c(Cl)cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(NS(C)(=O)=O)cnc4c3)cc2)cc1C#N
InChIInChI=1S/C25H19ClF3N5O3S/c1-37-24-17(12-30)9-19(11-20(24)26)34(14-25(27,28)29)18-6-3-15(4-7-18)16-5-8-21-22(10-16)31-13-23(32-21)33-38(2,35)36/h3-11,13H,14H2,1-2H3,(H,32,33)
InChIKeyAYYUDUOIGSNOTA-UHFFFAOYSA-N
XLogP5.90
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.97
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide (CID 170396753) is N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide is COc1c(Cl)cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(NS(C)(=O)=O)cnc4c3)cc2)cc1C#N.
What is the InChIKey of N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is AYYUDUOIGSNOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O3S/c1-37-24-17(12-30)9-19(11-20(24)26)34(14-25(27,28)29)18-6-3-15(4-7-18)16-5-8-21-22(10-16)31-13-23(32-21)33-38(2,35)36/h3-11,13H,14H2,1-2H3,(H,32,33).
What are the key properties of N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
N-[6-[4-[3-chloro-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 561.97 g/mol, XLogP of 5.90, 7 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-5-cyano-4-methoxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).