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

C28H23ClF3N5O3S — CID 170396864

IUPACN-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C28H23ClF3N5O3S/c1-41(38,39)35-15-20-14-34-26-11-18(4-9-25(26)36-20)17-2-5-21(6-3-17)37(16-28(30,31)32)22-10-19(13-33)27(24(29)12-22)40-23-7-8-23/h2-6,9-12,14,23,35H,7-8,15-16H2,1H3
InChIKeyVTQQNNPWVSNGOB-UHFFFAOYSA-N
MW602.04 g/mol
LogP6.11
Rot. Bonds9

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

N-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide (PubChem CID 170396864) has the molecular formula C28H23ClF3N5O3S and a molecular weight of 602.04 g/mol. Its IUPAC name is N-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide
PubChem CID170396864
Molecular FormulaC28H23ClF3N5O3S
Molecular Weight602.04 g/mol
Exact Mass601.12
IUPAC NameN-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C28H23ClF3N5O3S/c1-41(38,39)35-15-20-14-34-26-11-18(4-9-25(26)36-20)17-2-5-21(6-3-17)37(16-28(30,31)32)22-10-19(13-33)27(24(29)12-22)40-23-7-8-23/h2-6,9-12,14,23,35H,7-8,15-16H2,1H3
InChIKeyVTQQNNPWVSNGOB-UHFFFAOYSA-N
XLogP6.11
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.04
LogP ≤ 56.11
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-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide (CID 170396864) is N-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cnc2cc(-c3ccc(N(CC(F)(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-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide?
The InChIKey is VTQQNNPWVSNGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O3S/c1-41(38,39)35-15-20-14-34-26-11-18(4-9-25(26)36-20)17-2-5-21(6-3-17)37(16-28(30,31)32)22-10-19(13-33)27(24(29)12-22)40-23-7-8-23/h2-6,9-12,14,23,35H,7-8,15-16H2,1H3.
What are the key properties of N-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide?
N-[[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide has a molecular weight of 602.04 g/mol, XLogP of 6.11, 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-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 170396864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).