N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide

C13H14F3NO2S — CID 135073490

IUPACN,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide
SMILESCCN(CC)S(=O)(=O)C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2S/c1-3-17(4-2)20(18,19)10-9-11-5-7-12(8-6-11)13(14,15)16/h5-8H,3-4H2,1-2H3
InChIKeyDTMYUGGCERTNKS-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.69
Rot. Bonds3

About N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide

N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide (PubChem CID 135073490) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide
PubChem CID135073490
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC NameN,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide
SMILESCCN(CC)S(=O)(=O)C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2S/c1-3-17(4-2)20(18,19)10-9-11-5-7-12(8-6-11)13(14,15)16/h5-8H,3-4H2,1-2H3
InChIKeyDTMYUGGCERTNKS-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide?
The IUPAC name of N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide (CID 135073490) is N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide.
What is the SMILES notation for N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide?
The canonical SMILES for N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide is CCN(CC)S(=O)(=O)C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide?
The InChIKey is DTMYUGGCERTNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c1-3-17(4-2)20(18,19)10-9-11-5-7-12(8-6-11)13(14,15)16/h5-8H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide?
N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide has a molecular weight of 305.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-(trifluoromethyl)phenyl]ethynesulfonamide is sourced from PubChem (CID 135073490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).