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

C24H25IN2O6S — CID 56961781

IUPACN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide
SMILESCOc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C24H25IN2O6S/c1-27(34(4,29)30)21-11-9-19(26-24(28)16-5-7-18(25)8-6-16)14-23(21)33-15-17-13-20(31-2)10-12-22(17)32-3/h5-14H,15H2,1-4H3,(H,26,28)
InChIKeyRQUNBXZHNSOAQV-UHFFFAOYSA-N
MW596.44 g/mol
LogP4.54
Rot. Bonds9

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

N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide (PubChem CID 56961781) has the molecular formula C24H25IN2O6S and a molecular weight of 596.44 g/mol. Its IUPAC name is N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide
PubChem CID56961781
Molecular FormulaC24H25IN2O6S
Molecular Weight596.44 g/mol
Exact Mass596.05
IUPAC NameN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide
SMILESCOc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C24H25IN2O6S/c1-27(34(4,29)30)21-11-9-19(26-24(28)16-5-7-18(25)8-6-16)14-23(21)33-15-17-13-20(31-2)10-12-22(17)32-3/h5-14H,15H2,1-4H3,(H,26,28)
InChIKeyRQUNBXZHNSOAQV-UHFFFAOYSA-N
XLogP4.54
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.44
LogP ≤ 54.54
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(methylsulfonyl)amino]phenyl]-4-iodobenzamide?
The IUPAC name of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide (CID 56961781) is N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide.
What is the SMILES notation for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide?
The canonical SMILES for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide is COc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide?
The InChIKey is RQUNBXZHNSOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN2O6S/c1-27(34(4,29)30)21-11-9-19(26-24(28)16-5-7-18(25)8-6-16)14-23(21)33-15-17-13-20(31-2)10-12-22(17)32-3/h5-14H,15H2,1-4H3,(H,26,28).
What are the key properties of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide?
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide has a molecular weight of 596.44 g/mol, XLogP of 4.54, 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(methylsulfonyl)amino]phenyl]-4-iodobenzamide is sourced from PubChem (CID 56961781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).