N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide

C19H17F6N3O3S — CID 11496689

IUPACN-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F6N3O3S/c1-32(29,30)27-14-3-6-16(7-4-14)31-9-8-28(12-18(20,21)22)15-5-2-13(11-26)17(10-15)19(23,24)25/h2-7,10,27H,8-9,12H2,1H3
InChIKeyBRPHWXCYPSQZNT-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.40
Rot. Bonds8

About N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide

N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide (PubChem CID 11496689) has the molecular formula C19H17F6N3O3S and a molecular weight of 481.42 g/mol. Its IUPAC name is N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide
PubChem CID11496689
Molecular FormulaC19H17F6N3O3S
Molecular Weight481.42 g/mol
Exact Mass481.09
IUPAC NameN-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F6N3O3S/c1-32(29,30)27-14-3-6-16(7-4-14)31-9-8-28(12-18(20,21)22)15-5-2-13(11-26)17(10-15)19(23,24)25/h2-7,10,27H,8-9,12H2,1H3
InChIKeyBRPHWXCYPSQZNT-UHFFFAOYSA-N
XLogP4.40
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide (CID 11496689) is N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OCCN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide?
The InChIKey is BRPHWXCYPSQZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O3S/c1-32(29,30)27-14-3-6-16(7-4-14)31-9-8-28(12-18(20,21)22)15-5-2-13(11-26)17(10-15)19(23,24)25/h2-7,10,27H,8-9,12H2,1H3.
What are the key properties of N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide?
N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide has a molecular weight of 481.42 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 11496689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).