N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide

C23H23IN2O6S — CID 71747458

IUPACN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide
SMILESCOc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2NS(C)(=O)=O)c1
InChIInChI=1S/C23H23IN2O6S/c1-30-19-9-11-21(31-2)16(12-19)14-32-22-13-18(8-10-20(22)26-33(3,28)29)25-23(27)15-4-6-17(24)7-5-15/h4-13,26H,14H2,1-3H3,(H,25,27)
InChIKeyUZYGIQDDFAEAQN-UHFFFAOYSA-N
MW582.42 g/mol
LogP4.51
Rot. Bonds9

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

N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide (PubChem CID 71747458) has the molecular formula C23H23IN2O6S and a molecular weight of 582.42 g/mol. Its IUPAC name is N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide
PubChem CID71747458
Molecular FormulaC23H23IN2O6S
Molecular Weight582.42 g/mol
Exact Mass582.03
IUPAC NameN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide
SMILESCOc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2NS(C)(=O)=O)c1
InChIInChI=1S/C23H23IN2O6S/c1-30-19-9-11-21(31-2)16(12-19)14-32-22-13-18(8-10-20(22)26-33(3,28)29)25-23(27)15-4-6-17(24)7-5-15/h4-13,26H,14H2,1-3H3,(H,25,27)
InChIKeyUZYGIQDDFAEAQN-UHFFFAOYSA-N
XLogP4.51
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
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-(methanesulfonamido)phenyl]-4-iodobenzamide?
The IUPAC name of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide (CID 71747458) is N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide.
What is the SMILES notation for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide?
The canonical SMILES for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide is COc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide?
The InChIKey is UZYGIQDDFAEAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN2O6S/c1-30-19-9-11-21(31-2)16(12-19)14-32-22-13-18(8-10-20(22)26-33(3,28)29)25-23(27)15-4-6-17(24)7-5-15/h4-13,26H,14H2,1-3H3,(H,25,27).
What are the key properties of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide?
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide has a molecular weight of 582.42 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-iodobenzamide is sourced from PubChem (CID 71747458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).