N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide

C17H19FIN3O5S — CID 68796586

IUPACN-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide
SMILESCOc1cc(=O)n(C)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1CC1CO
InChIInChI=1S/C17H19FIN3O5S/c1-22-15(24)7-13(27-2)16(21-28(25,26)14-5-9(14)8-23)17(22)20-12-4-3-10(19)6-11(12)18/h3-4,6-7,9,14,20-21,23H,5,8H2,1-2H3
InChIKeyGPQOWNUMWYWHMB-UHFFFAOYSA-N
MW523.32 g/mol
LogP2.00
Rot. Bonds7

About N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide

N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide (PubChem CID 68796586) has the molecular formula C17H19FIN3O5S and a molecular weight of 523.32 g/mol. Its IUPAC name is N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide
PubChem CID68796586
Molecular FormulaC17H19FIN3O5S
Molecular Weight523.32 g/mol
Exact Mass523.01
IUPAC NameN-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide
SMILESCOc1cc(=O)n(C)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1CC1CO
InChIInChI=1S/C17H19FIN3O5S/c1-22-15(24)7-13(27-2)16(21-28(25,26)14-5-9(14)8-23)17(22)20-12-4-3-10(19)6-11(12)18/h3-4,6-7,9,14,20-21,23H,5,8H2,1-2H3
InChIKeyGPQOWNUMWYWHMB-UHFFFAOYSA-N
XLogP2.00
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.32
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide (CID 68796586) is N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide is COc1cc(=O)n(C)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1CC1CO.
What is the InChIKey of N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide?
The InChIKey is GPQOWNUMWYWHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FIN3O5S/c1-22-15(24)7-13(27-2)16(21-28(25,26)14-5-9(14)8-23)17(22)20-12-4-3-10(19)6-11(12)18/h3-4,6-7,9,14,20-21,23H,5,8H2,1-2H3.
What are the key properties of N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide?
N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide has a molecular weight of 523.32 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoro-4-iodoanilino)-4-methoxy-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 68796586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).