N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide

C24H22F3IN2O6S — CID 71747644

IUPACN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide
SMILESCOc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C24H22F3IN2O6S/c1-30(37(32,33)24(25,26)27)20-10-8-18(29-23(31)15-4-6-17(28)7-5-15)13-22(20)36-14-16-12-19(34-2)9-11-21(16)35-3/h4-13H,14H2,1-3H3,(H,29,31)
InChIKeyXRYDDYRYXJJRFC-UHFFFAOYSA-N
MW650.41 g/mol
LogP5.43
Rot. Bonds9

About N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide

N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide (PubChem CID 71747644) has the molecular formula C24H22F3IN2O6S and a molecular weight of 650.41 g/mol. Its IUPAC name is N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide
PubChem CID71747644
Molecular FormulaC24H22F3IN2O6S
Molecular Weight650.41 g/mol
Exact Mass650.02
IUPAC NameN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide
SMILESCOc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C24H22F3IN2O6S/c1-30(37(32,33)24(25,26)27)20-10-8-18(29-23(31)15-4-6-17(28)7-5-15)13-22(20)36-14-16-12-19(34-2)9-11-21(16)35-3/h4-13H,14H2,1-3H3,(H,29,31)
InChIKeyXRYDDYRYXJJRFC-UHFFFAOYSA-N
XLogP5.43
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide?
The IUPAC name of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide (CID 71747644) is N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide.
What is the SMILES notation for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide?
The canonical SMILES for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide is COc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide?
The InChIKey is XRYDDYRYXJJRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3IN2O6S/c1-30(37(32,33)24(25,26)27)20-10-8-18(29-23(31)15-4-6-17(28)7-5-15)13-22(20)36-14-16-12-19(34-2)9-11-21(16)35-3/h4-13H,14H2,1-3H3,(H,29,31).
What are the key properties of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide?
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide has a molecular weight of 650.41 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide is sourced from PubChem (CID 71747644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).