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

C20H18F3N3O3S — CID 46946630

IUPACN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide
SMILESCCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H18F3N3O3S/c1-3-26-18-11-15(29-20(21,22)23)9-10-16(18)17(12-24)19(26)13-5-7-14(8-6-13)25-30(27,28)4-2/h5-11,25H,3-4H2,1-2H3
InChIKeyYIXFCZDPMNMJSS-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.86
Rot. Bonds6

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

N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide (PubChem CID 46946630) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide
PubChem CID46946630
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide
SMILESCCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H18F3N3O3S/c1-3-26-18-11-15(29-20(21,22)23)9-10-16(18)17(12-24)19(26)13-5-7-14(8-6-13)25-30(27,28)4-2/h5-11,25H,3-4H2,1-2H3
InChIKeyYIXFCZDPMNMJSS-UHFFFAOYSA-N
XLogP4.86
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide (CID 46946630) is N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide is CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide?
The InChIKey is YIXFCZDPMNMJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-3-26-18-11-15(29-20(21,22)23)9-10-16(18)17(12-24)19(26)13-5-7-14(8-6-13)25-30(27,28)4-2/h5-11,25H,3-4H2,1-2H3.
What are the key properties of N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide?
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 437.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 46946630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).