N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide

C10H8F3IN2O2S — CID 171678543

IUPACN-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I
InChIInChI=1S/C10H8F3IN2O2S/c1-2-19(17,18)16-9-4-7(10(11,12)13)6(5-15)3-8(9)14/h3-4,16H,2H2,1H3
InChIKeyYFFQBWSHQZVFQR-UHFFFAOYSA-N
MW404.15 g/mol
LogP2.94
Rot. Bonds3

About N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide

N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide (PubChem CID 171678543) has the molecular formula C10H8F3IN2O2S and a molecular weight of 404.15 g/mol. Its IUPAC name is N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide
PubChem CID171678543
Molecular FormulaC10H8F3IN2O2S
Molecular Weight404.15 g/mol
Exact Mass403.93
IUPAC NameN-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I
InChIInChI=1S/C10H8F3IN2O2S/c1-2-19(17,18)16-9-4-7(10(11,12)13)6(5-15)3-8(9)14/h3-4,16H,2H2,1H3
InChIKeyYFFQBWSHQZVFQR-UHFFFAOYSA-N
XLogP2.94
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.15
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonamide
CID 154727788
(2R)-3-bromo-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405499
4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 118805308
N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65483984
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82834936
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
(2S)-N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]-3-[[(E)-2-fluoroprop-1-enyl]-(methylideneamino)amino]-2-hydroxy-2-methylpropanamide
CID 155350772
4-(2-ethylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 75450781
N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 16756279
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide (CID 171678543) is N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I.
What is the InChIKey of N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide?
The InChIKey is YFFQBWSHQZVFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IN2O2S/c1-2-19(17,18)16-9-4-7(10(11,12)13)6(5-15)3-8(9)14/h3-4,16H,2H2,1H3.
What are the key properties of N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide?
N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide has a molecular weight of 404.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 171678543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).