N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide

C15H10F3NO3S — CID 31783498

IUPACN-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H10F3NO3S/c1-2-11-5-3-6-12(9-11)19-23(20,21)14-8-4-7-13(10-14)22-15(16,17)18/h1,3-10,19H
InChIKeyWMTJOJUOENOPMQ-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.37
Rot. Bonds4

About N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide

N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 31783498) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID31783498
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC NameN-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C15H10F3NO3S/c1-2-11-5-3-6-12(9-11)19-23(20,21)14-8-4-7-13(10-14)22-15(16,17)18/h1,3-10,19H
InChIKeyWMTJOJUOENOPMQ-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31688238
3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 16615708
2,2-dimethyl-N-[3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propanamide
CID 24662948
N-(4-methylsulfonylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 24662483
N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 24662739
3-(trifluoromethoxy)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 78845439
2-methoxy-N-[3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]acetamide
CID 35546488
4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide
CID 82844472
3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
CID 61111759
N-[3-(pyrazol-1-ylmethyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 38944455
N-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 69354989
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzamide
CID 52699404

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide (CID 31783498) is N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WMTJOJUOENOPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c1-2-11-5-3-6-12(9-11)19-23(20,21)14-8-4-7-13(10-14)22-15(16,17)18/h1,3-10,19H.
What are the key properties of N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide?
N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 341.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 31783498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).