N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C19H20ClF3INO3S — CID 69046271

IUPACN-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(I)(COc2cc(Cl)ccc2C)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H20ClF3INO3S/c1-11-7-13(3)17(14(4)8-11)29(26,27)25-18(24,19(21,22)23)10-28-16-9-15(20)6-5-12(16)2/h5-9,25H,10H2,1-4H3
InChIKeyHYGZCCQZTJKXBA-UHFFFAOYSA-N
MW561.79 g/mol
LogP5.62
Rot. Bonds6

About N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 69046271) has the molecular formula C19H20ClF3INO3S and a molecular weight of 561.79 g/mol. Its IUPAC name is N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID69046271
Molecular FormulaC19H20ClF3INO3S
Molecular Weight561.79 g/mol
Exact Mass560.98
IUPAC NameN-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(I)(COc2cc(Cl)ccc2C)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H20ClF3INO3S/c1-11-7-13(3)17(14(4)8-11)29(26,27)25-18(24,19(21,22)23)10-28-16-9-15(20)6-5-12(16)2/h5-9,25H,10H2,1-4H3
InChIKeyHYGZCCQZTJKXBA-UHFFFAOYSA-N
XLogP5.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 55.62
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-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69044673
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-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167956
N-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168353
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide
CID 25167684
N-tert-butyl-3-(5-chloro-2-methylphenoxy)-2,2-dimethylpropan-1-amine
CID 79628140
4-chloro-2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propoxy]benzamide
CID 76583533
2-(5-chloro-2-methylphenoxy)acetamide
CID 65439903
N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
CID 90552853
N-[2-(2,4-difluorophenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 113102398

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 69046271) is N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(I)(COc2cc(Cl)ccc2C)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is HYGZCCQZTJKXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3INO3S/c1-11-7-13(3)17(14(4)8-11)29(26,27)25-18(24,19(21,22)23)10-28-16-9-15(20)6-5-12(16)2/h5-9,25H,10H2,1-4H3.
What are the key properties of N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 561.79 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 69046271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).