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

C27H22ClF2N5O3S — CID 170396867

IUPACN-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)F)c4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C27H22ClF2N5O3S/c1-39(36,37)34-26-14-32-24-11-17(4-9-23(24)33-26)16-2-5-19(6-3-16)35(15-25(29)30)20-10-18(13-31)27(22(28)12-20)38-21-7-8-21/h2-6,9-12,14,21,25H,7-8,15H2,1H3,(H,33,34)
InChIKeyBSWHBXLDGRODOX-UHFFFAOYSA-N
MW570.02 g/mol
LogP6.14
Rot. Bonds9

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

N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 170396867) has the molecular formula C27H22ClF2N5O3S and a molecular weight of 570.02 g/mol. Its IUPAC name is N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID170396867
Molecular FormulaC27H22ClF2N5O3S
Molecular Weight570.02 g/mol
Exact Mass569.11
IUPAC NameN-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)F)c4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C27H22ClF2N5O3S/c1-39(36,37)34-26-14-32-24-11-17(4-9-23(24)33-26)16-2-5-19(6-3-16)35(15-25(29)30)20-10-18(13-31)27(22(28)12-20)38-21-7-8-21/h2-6,9-12,14,21,25H,7-8,15H2,1H3,(H,33,34)
InChIKeyBSWHBXLDGRODOX-UHFFFAOYSA-N
XLogP6.14
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate
CID 169251798
N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 169251812
N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 169251850
[[6-[4-[3-Chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
CID 169251864
3-chloro-2-(2-chloroethoxy)-5-[4-(2-methylsulfanylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
CID 169251905
5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate
CID 169251973
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-(2-chloroethoxy)-5-[4-(2-methylsulfonylquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]benzonitrile
CID 169252019
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
N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 169252286
N-[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170341916

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide (CID 170396867) is N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)F)c4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The InChIKey is BSWHBXLDGRODOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N5O3S/c1-39(36,37)34-26-14-32-24-11-17(4-9-23(24)33-26)16-2-5-19(6-3-16)35(15-25(29)30)20-10-18(13-31)27(22(28)12-20)38-21-7-8-21/h2-6,9-12,14,21,25H,7-8,15H2,1H3,(H,33,34).
What are the key properties of N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 570.02 g/mol, XLogP of 6.14, 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-5-cyano-4-cyclopropyloxy-N-(2,2-difluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).