N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide

C15H17F3N2O3S — CID 3688487

IUPACN-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCCO1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O3S/c16-15(17,18)12-4-6-14(7-5-12)24(21,22)20(9-2-8-19)11-13-3-1-10-23-13/h4-7,13H,1-3,9-11H2
InChIKeyQEPUIFIUBHCYIE-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.79
Rot. Bonds6

About N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide

N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 3688487) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID3688487
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC NameN-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCCO1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O3S/c16-15(17,18)12-4-6-14(7-5-12)24(21,22)20(9-2-8-19)11-13-3-1-10-23-13/h4-7,13H,1-3,9-11H2
InChIKeyQEPUIFIUBHCYIE-UHFFFAOYSA-N
XLogP2.79
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide (CID 3688487) is N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide is N#CCCN(CC1CCCO1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QEPUIFIUBHCYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c16-15(17,18)12-4-6-14(7-5-12)24(21,22)20(9-2-8-19)11-13-3-1-10-23-13/h4-7,13H,1-3,9-11H2.
What are the key properties of N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 362.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3688487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).