N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide

C14H15F3N2O4S — CID 55824495

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide
SMILESCCOCCCC(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4S/c1-2-23-7-3-4-13(20)19-24(21,22)11-6-5-10(9-18)12(8-11)14(15,16)17/h5-6,8H,2-4,7H2,1H3,(H,19,20)
InChIKeyHNDUIVSDWBUHKI-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.20
Rot. Bonds7

About N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide (PubChem CID 55824495) has the molecular formula C14H15F3N2O4S and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide
PubChem CID55824495
Molecular FormulaC14H15F3N2O4S
Molecular Weight364.35 g/mol
Exact Mass364.07
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide
SMILESCCOCCCC(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4S/c1-2-23-7-3-4-13(20)19-24(21,22)11-6-5-10(9-18)12(8-11)14(15,16)17/h5-6,8H,2-4,7H2,1H3,(H,19,20)
InChIKeyHNDUIVSDWBUHKI-UHFFFAOYSA-N
XLogP2.20
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide (CID 55824495) is N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide is CCOCCCC(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide?
The InChIKey is HNDUIVSDWBUHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4S/c1-2-23-7-3-4-13(20)19-24(21,22)11-6-5-10(9-18)12(8-11)14(15,16)17/h5-6,8H,2-4,7H2,1H3,(H,19,20).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide has a molecular weight of 364.35 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-4-ethoxybutanamide is sourced from PubChem (CID 55824495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).