1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide

C16H15F3INO2S — CID 134948716

IUPAC1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide
SMILESCc1ccccc1C(NS(=O)(=O)C(F)(F)F)c1c(C)cccc1I
InChIInChI=1S/C16H15F3INO2S/c1-10-6-3-4-8-12(10)15(21-24(22,23)16(17,18)19)14-11(2)7-5-9-13(14)20/h3-9,15,21H,1-2H3
InChIKeyRAAGIUKYZHLABY-UHFFFAOYSA-N
MW469.27 g/mol
LogP4.44
Rot. Bonds4

About 1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide

1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide (PubChem CID 134948716) has the molecular formula C16H15F3INO2S and a molecular weight of 469.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide
PubChem CID134948716
Molecular FormulaC16H15F3INO2S
Molecular Weight469.27 g/mol
Exact Mass468.98
IUPAC Name1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide
SMILESCc1ccccc1C(NS(=O)(=O)C(F)(F)F)c1c(C)cccc1I
InChIInChI=1S/C16H15F3INO2S/c1-10-6-3-4-8-12(10)15(21-24(22,23)16(17,18)19)14-11(2)7-5-9-13(14)20/h3-9,15,21H,1-2H3
InChIKeyRAAGIUKYZHLABY-UHFFFAOYSA-N
XLogP4.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide (CID 134948716) is 1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide is Cc1ccccc1C(NS(=O)(=O)C(F)(F)F)c1c(C)cccc1I.
What is the InChIKey of 1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide?
The InChIKey is RAAGIUKYZHLABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3INO2S/c1-10-6-3-4-8-12(10)15(21-24(22,23)16(17,18)19)14-11(2)7-5-9-13(14)20/h3-9,15,21H,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide?
1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide has a molecular weight of 469.27 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(2-iodo-6-methylphenyl)-(2-methylphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 134948716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).