N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide

C14H11F3INO3S — CID 169370005

IUPACN-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(I)cc2OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3INO3S/c1-9-2-5-11(6-3-9)23(20,21)19-12-7-4-10(18)8-13(12)22-14(15,16)17/h2-8,19H,1H3
InChIKeyLTQVIWPQXQWUGE-UHFFFAOYSA-N
MW457.21 g/mol
LogP4.30
Rot. Bonds4

About N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide

N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide (PubChem CID 169370005) has the molecular formula C14H11F3INO3S and a molecular weight of 457.21 g/mol. Its IUPAC name is N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
PubChem CID169370005
Molecular FormulaC14H11F3INO3S
Molecular Weight457.21 g/mol
Exact Mass456.95
IUPAC NameN-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(I)cc2OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3INO3S/c1-9-2-5-11(6-3-9)23(20,21)19-12-7-4-10(18)8-13(12)22-14(15,16)17/h2-8,19H,1H3
InChIKeyLTQVIWPQXQWUGE-UHFFFAOYSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.21
LogP ≤ 54.30
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-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 5092333
N-[5-chloro-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169373372
N-(2-fluoro-4-iodophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3807348
N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442
N-(2-bromo-4-iodophenyl)-4-methylbenzenesulfonamide
CID 114259559
4-(1,1-difluoroethoxy)-N-(2-fluoro-4-iodophenyl)benzenesulfonamide
CID 162599033
4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169373254
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-[2-(2-fluorobenzoyl)-4-iodophenyl]-4-methylbenzenesulfonamide
CID 91408660
4-ethyl-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 3503977
4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372712
N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977

Frequently Asked Questions

What is the IUPAC name of N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide (CID 169370005) is N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2OC(F)(F)F)cc1.
What is the InChIKey of N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is LTQVIWPQXQWUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3INO3S/c1-9-2-5-11(6-3-9)23(20,21)19-12-7-4-10(18)8-13(12)22-14(15,16)17/h2-8,19H,1H3.
What are the key properties of N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide?
N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 457.21 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169370005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).