N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide

C14H11F3INO3S — CID 5092333

IUPACN-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc(I)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3INO3S/c1-9-8-10(18)2-7-13(9)19-23(20,21)12-5-3-11(4-6-12)22-14(15,16)17/h2-8,19H,1H3
InChIKeyYBBHTRSYYYDPKE-UHFFFAOYSA-N
MW457.21 g/mol
LogP4.30
Rot. Bonds4

About N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide

N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 5092333) has the molecular formula C14H11F3INO3S and a molecular weight of 457.21 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID5092333
Molecular FormulaC14H11F3INO3S
Molecular Weight457.21 g/mol
Exact Mass456.95
IUPAC NameN-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc(I)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3INO3S/c1-9-8-10(18)2-7-13(9)19-23(20,21)12-5-3-11(4-6-12)22-14(15,16)17/h2-8,19H,1H3
InChIKeyYBBHTRSYYYDPKE-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-(2-fluoro-4-iodophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3807348
N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370005
4-(1,1-difluoroethoxy)-N-(2-fluoro-4-iodophenyl)benzenesulfonamide
CID 162599033
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 4796545
N-(2-iodophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 26952500
3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 3838245
N-(4-iodo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3729383
N-[2-iodo-4-(trifluoromethoxy)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 70663020
N-(2,4,5-trichlorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154276
3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 60597563
4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169373254
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide (CID 5092333) is N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide is Cc1cc(I)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is YBBHTRSYYYDPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3INO3S/c1-9-8-10(18)2-7-13(9)19-23(20,21)12-5-3-11(4-6-12)22-14(15,16)17/h2-8,19H,1H3.
What are the key properties of N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide 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-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 5092333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).