N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C18H18BrF3INO3S — CID 69044673

IUPACN-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(I)(COc2ccc(Br)cc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H18BrF3INO3S/c1-11-8-12(2)16(13(3)9-11)28(25,26)24-17(23,18(20,21)22)10-27-15-6-4-14(19)5-7-15/h4-9,24H,10H2,1-3H3
InChIKeyHOGZBGFXFUEGCT-UHFFFAOYSA-N
MW592.22 g/mol
LogP5.43
Rot. Bonds6

About N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 69044673) has the molecular formula C18H18BrF3INO3S and a molecular weight of 592.22 g/mol. Its IUPAC name is N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID69044673
Molecular FormulaC18H18BrF3INO3S
Molecular Weight592.22 g/mol
Exact Mass590.92
IUPAC NameN-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(I)(COc2ccc(Br)cc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H18BrF3INO3S/c1-11-8-12(2)16(13(3)9-11)28(25,26)24-17(23,18(20,21)22)10-27-15-6-4-14(19)5-7-15/h4-9,24H,10H2,1-3H3
InChIKeyHOGZBGFXFUEGCT-UHFFFAOYSA-N
XLogP5.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.22
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69046271
N-[3-(4-bromophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25169426
N-[3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69043622
N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69042917
N-[3-(2,3-dichlorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69045400
N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167951
N-[2-(4-fluorophenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 30365742
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[3-(trifluoromethoxy)phenoxy]propan-2-yl]benzenesulfonamide
CID 25168087
N-[2-(4-bromophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113099742
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide
CID 25167684
N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168090
N-[(4-methoxyphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 668979

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 69044673) is N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(I)(COc2ccc(Br)cc2)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is HOGZBGFXFUEGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3INO3S/c1-11-8-12(2)16(13(3)9-11)28(25,26)24-17(23,18(20,21)22)10-27-15-6-4-14(19)5-7-15/h4-9,24H,10H2,1-3H3.
What are the key properties of N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 592.22 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 69044673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).