N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide

C15H11F3N2O3S — CID 3869627

IUPACN-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESN#CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)23-12-6-8-13(9-7-12)24(21,22)20-14(10-19)11-4-2-1-3-5-11/h1-9,14,20H
InChIKeyNXVFEVQTNGEFPE-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.13
Rot. Bonds5

About N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3869627) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID3869627
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC NameN-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESN#CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)23-12-6-8-13(9-7-12)24(21,22)20-14(10-19)11-4-2-1-3-5-11/h1-9,14,20H
InChIKeyNXVFEVQTNGEFPE-UHFFFAOYSA-N
XLogP3.13
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyano(phenyl)methyl]-4-fluorobenzenesulfonamide
CID 3876114
N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861832
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430637
[(1R,2R)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430758
N-[cyano(phenyl)methyl]-3-fluorobenzenesulfonamide
CID 60707589
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
3-bromo-4-chloro-N-[cyano(phenyl)methyl]benzenesulfonamide
CID 106605787
N-[1-(3-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3341843
tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate
CID 164861933
(3R)-4-phenyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 170430308
N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99872886

Frequently Asked Questions

What is the IUPAC name of N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 3869627) is N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide is N#CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is NXVFEVQTNGEFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c16-15(17,18)23-12-6-8-13(9-7-12)24(21,22)20-14(10-19)11-4-2-1-3-5-11/h1-9,14,20H.
What are the key properties of N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 356.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3869627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).