ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane

C21H37F3N2O3S — CID 143170667

IUPACethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane
SMILESCC.CCC.CCCC(CC)C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1NCC
InChIInChI=1S/C16H23F3N2O3S.C3H8.C2H6/c1-4-7-11(5-2)15(22)21-13-9-8-12(10-14(13)20-6-3)25(23,24)16(17,18)19;1-3-2;1-2/h8-11,20H,4-7H2,1-3H3,(H,21,22);3H2,1-2H3;1-2H3
InChIKeyXRSNQHVGGGOHOP-UHFFFAOYSA-N
MW454.60 g/mol
LogP6.62
Rot. Bonds8

About ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane

ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane (PubChem CID 143170667) has the molecular formula C21H37F3N2O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane.

Molecular Properties

Compound Nameethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane
PubChem CID143170667
Molecular FormulaC21H37F3N2O3S
Molecular Weight454.60 g/mol
Exact Mass454.25
IUPAC Nameethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane
SMILESCC.CCC.CCCC(CC)C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1NCC
InChIInChI=1S/C16H23F3N2O3S.C3H8.C2H6/c1-4-7-11(5-2)15(22)21-13-9-8-12(10-14(13)20-6-3)25(23,24)16(17,18)19;1-3-2;1-2/h8-11,20H,4-7H2,1-3H3,(H,21,22);3H2,1-2H3;1-2H3
InChIKeyXRSNQHVGGGOHOP-UHFFFAOYSA-N
XLogP6.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane?
The IUPAC name of ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane (CID 143170667) is ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane.
What is the SMILES notation for ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane?
The canonical SMILES for ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane is CC.CCC.CCCC(CC)C(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1NCC.
What is the InChIKey of ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane?
The InChIKey is XRSNQHVGGGOHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3S.C3H8.C2H6/c1-4-7-11(5-2)15(22)21-13-9-8-12(10-14(13)20-6-3)25(23,24)16(17,18)19;1-3-2;1-2/h8-11,20H,4-7H2,1-3H3,(H,21,22);3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane?
ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane has a molecular weight of 454.60 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-N-[2-(ethylamino)-4-(trifluoromethylsulfonyl)phenyl]pentanamide;propane is sourced from PubChem (CID 143170667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).