N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide

C20H18F3N3O2S — CID 58694132

IUPACN-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide
SMILESCCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H18F3N3O2S/c1-3-26-18-11-14(20(21,22)23)7-10-16(18)17(12-24)19(26)13-5-8-15(9-6-13)25-29(27,28)4-2/h5-11,25H,3-4H2,1-2H3
InChIKeyUPXWQPPCTRVALL-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.98
Rot. Bonds5

About N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide

N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide (PubChem CID 58694132) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide
PubChem CID58694132
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide
SMILESCCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H18F3N3O2S/c1-3-26-18-11-14(20(21,22)23)7-10-16(18)17(12-24)19(26)13-5-8-15(9-6-13)25-29(27,28)4-2/h5-11,25H,3-4H2,1-2H3
InChIKeyUPXWQPPCTRVALL-UHFFFAOYSA-N
XLogP4.98
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide (CID 58694132) is N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide is CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide?
The InChIKey is UPXWQPPCTRVALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-3-26-18-11-14(20(21,22)23)7-10-16(18)17(12-24)19(26)13-5-8-15(9-6-13)25-29(27,28)4-2/h5-11,25H,3-4H2,1-2H3.
What are the key properties of N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide?
N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 421.44 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 58694132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).