N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide

C14H12F3NO3S — CID 70132879

IUPACN-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCOc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO3S/c15-14(16,17)11-6-8-13(9-7-11)22(19,20)18-10-21-12-4-2-1-3-5-12/h1-9,18H,10H2
InChIKeyCTZDVYUGIXEJOI-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.02
Rot. Bonds5

About N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide

N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 70132879) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID70132879
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC NameN-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCOc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO3S/c15-14(16,17)11-6-8-13(9-7-11)22(19,20)18-10-21-12-4-2-1-3-5-12/h1-9,18H,10H2
InChIKeyCTZDVYUGIXEJOI-UHFFFAOYSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(phenoxymethyl)benzenesulfonamide
CID 70133327
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 43212868
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597511
N-[2-methoxy-2-(2-methylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90598910
N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90598155
N-(2-methylpropyl)-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 142170744
N-[2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 9301017
N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 7451559
N-[[2-(difluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3551979
4-fluoro-N-(2-phenoxyethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 30365653

Frequently Asked Questions

What is the IUPAC name of N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide (CID 70132879) is N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCOc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CTZDVYUGIXEJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c15-14(16,17)11-6-8-13(9-7-11)22(19,20)18-10-21-12-4-2-1-3-5-12/h1-9,18H,10H2.
What are the key properties of N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide?
N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 331.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 70132879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).