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

C27H21ClF3N5O3S — CID 169252008

IUPACN-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C27H21ClF3N5O3S/c1-40(37,38)35-25-14-33-24-11-17(4-9-23(24)34-25)16-2-5-19(6-3-16)36(15-27(29,30)31)20-10-18(13-32)26(22(28)12-20)39-21-7-8-21/h2-6,9-12,14,21H,7-8,15H2,1H3,(H,34,35)
InChIKeyMRPXBOUXTGSBDW-UHFFFAOYSA-N
MW588.01 g/mol
LogP6.43
Rot. Bonds8

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

N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 169252008) has the molecular formula C27H21ClF3N5O3S and a molecular weight of 588.01 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]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
PubChem CID169252008
Molecular FormulaC27H21ClF3N5O3S
Molecular Weight588.01 g/mol
Exact Mass587.10
IUPAC NameN-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C27H21ClF3N5O3S/c1-40(37,38)35-25-14-33-24-11-17(4-9-23(24)34-25)16-2-5-19(6-3-16)36(15-27(29,30)31)20-10-18(13-32)26(22(28)12-20)39-21-7-8-21/h2-6,9-12,14,21H,7-8,15H2,1H3,(H,34,35)
InChIKeyMRPXBOUXTGSBDW-UHFFFAOYSA-N
XLogP6.43
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.01
LogP ≤ 56.43
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]methanesulfonamide?
The IUPAC name of N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide (CID 169252008) is N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-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-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-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(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]methanesulfonamide?
The InChIKey is MRPXBOUXTGSBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O3S/c1-40(37,38)35-25-14-33-24-11-17(4-9-23(24)34-25)16-2-5-19(6-3-16)36(15-27(29,30)31)20-10-18(13-32)26(22(28)12-20)39-21-7-8-21/h2-6,9-12,14,21H,7-8,15H2,1H3,(H,34,35).
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]methanesulfonamide?
N-[6-[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 588.01 g/mol, XLogP of 6.43, 8 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]methanesulfonamide is sourced from PubChem (CID 169252008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).