N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide

C18H19F3INO2S — CID 102436863

IUPACN-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc([C@@H](NS(=O)(=O)C(F)(F)F)c2c(C)cc(C)cc2I)c(C)c1
InChIInChI=1S/C18H19F3INO2S/c1-10-5-6-14(12(3)7-10)17(23-26(24,25)18(19,20)21)16-13(4)8-11(2)9-15(16)22/h5-9,17,23H,1-4H3/t17-/m1/s1
InChIKeyRXZQKAUZXOEEIY-QGZVFWFLSA-N
MW497.32 g/mol
LogP5.05
Rot. Bonds4

About N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide

N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 102436863) has the molecular formula C18H19F3INO2S and a molecular weight of 497.32 g/mol. Its IUPAC name is N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID102436863
Molecular FormulaC18H19F3INO2S
Molecular Weight497.32 g/mol
Exact Mass497.01
IUPAC NameN-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc([C@@H](NS(=O)(=O)C(F)(F)F)c2c(C)cc(C)cc2I)c(C)c1
InChIInChI=1S/C18H19F3INO2S/c1-10-5-6-14(12(3)7-10)17(23-26(24,25)18(19,20)21)16-13(4)8-11(2)9-15(16)22/h5-9,17,23H,1-4H3/t17-/m1/s1
InChIKeyRXZQKAUZXOEEIY-QGZVFWFLSA-N
XLogP5.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.32
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-2,2,2-trifluoroethanesulfonamide
CID 114827613
N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]methanesulfonamide
CID 95706524
2-[bis(trifluoromethylsulfonyl)methyl]-1,3,5-trimethylbenzene
CID 162172435
[(2,4-dimethylphenyl)-(2-iodophenyl)methyl]hydrazine
CID 105304663
1-(2,4-dimethylphenyl)-1-(methylamino)propan-2-one
CID 116955821
2,2,2-trifluoroethyl N-[1-(2,4-dimethylphenyl)ethyl]carbamate
CID 61067503
N-[1-(2,4-dimethylphenyl)ethyl]butane-1-sulfonamide
CID 22201065
1,1,1-trifluoro-N-[(2-fluoro-5-methylphenyl)methyl]methanesulfonamide
CID 66604301
(2,4-dimethylphenyl)-(2,3,5,6-tetramethylphenyl)methanol
CID 63426281
1-(2,4-dimethylphenyl)-N-methyl-1-(2,4,5-trimethylphenyl)methanamine
CID 104990383
azane;1-(2,4-dimethylphenyl)ethyl 2,2,2-trifluoroacetate
CID 69335044
[(2-fluoro-4,6-dimethylphenyl)-(2-fluoro-5-methylphenyl)methyl]hydrazine
CID 106884601

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide (CID 102436863) is N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide is Cc1ccc([C@@H](NS(=O)(=O)C(F)(F)F)c2c(C)cc(C)cc2I)c(C)c1.
What is the InChIKey of N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is RXZQKAUZXOEEIY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19F3INO2S/c1-10-5-6-14(12(3)7-10)17(23-26(24,25)18(19,20)21)16-13(4)8-11(2)9-15(16)22/h5-9,17,23H,1-4H3/t17-/m1/s1.
What are the key properties of N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide?
N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 497.32 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2,4-dimethylphenyl)-(2-iodo-4,6-dimethylphenyl)methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 102436863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).