N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide

C17H21F3N4O2S — CID 162581943

IUPACN-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCNc1c(C#N)c2ccc(C(F)(F)F)cc2n1CC
InChIInChI=1S/C17H21F3N4O2S/c1-3-9-27(25,26)23-8-7-22-16-14(11-21)13-6-5-12(17(18,19)20)10-15(13)24(16)4-2/h5-6,10,22-23H,3-4,7-9H2,1-2H3
InChIKeyKOGVGLUVMWDUSL-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.29
Rot. Bonds8

About N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide

N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide (PubChem CID 162581943) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide
PubChem CID162581943
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC NameN-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCNc1c(C#N)c2ccc(C(F)(F)F)cc2n1CC
InChIInChI=1S/C17H21F3N4O2S/c1-3-9-27(25,26)23-8-7-22-16-14(11-21)13-6-5-12(17(18,19)20)10-15(13)24(16)4-2/h5-6,10,22-23H,3-4,7-9H2,1-2H3
InChIKeyKOGVGLUVMWDUSL-UHFFFAOYSA-N
XLogP3.29
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide?
The IUPAC name of N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide (CID 162581943) is N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCNc1c(C#N)c2ccc(C(F)(F)F)cc2n1CC.
What is the InChIKey of N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide?
The InChIKey is KOGVGLUVMWDUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-3-9-27(25,26)23-8-7-22-16-14(11-21)13-6-5-12(17(18,19)20)10-15(13)24(16)4-2/h5-6,10,22-23H,3-4,7-9H2,1-2H3.
What are the key properties of N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide?
N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide has a molecular weight of 402.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 162581943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).