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

C17H19FIN3O4S — CID 46909542

IUPACN-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCn1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CCO)CC2)ccc1=O
InChIInChI=1S/C17H19FIN3O4S/c1-22-15(24)5-4-14(21-27(25,26)17(6-7-17)8-9-23)16(22)20-13-3-2-11(19)10-12(13)18/h2-5,10,20-21,23H,6-9H2,1H3
InChIKeyXXEUALHWHSGNCD-UHFFFAOYSA-N
MW507.33 g/mol
LogP2.53
Rot. Bonds7

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

N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 46909542) has the molecular formula C17H19FIN3O4S and a molecular weight of 507.33 g/mol. Its IUPAC name is N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID46909542
Molecular FormulaC17H19FIN3O4S
Molecular Weight507.33 g/mol
Exact Mass507.01
IUPAC NameN-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCn1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CCO)CC2)ccc1=O
InChIInChI=1S/C17H19FIN3O4S/c1-22-15(24)5-4-14(21-27(25,26)17(6-7-17)8-9-23)16(22)20-13-3-2-11(19)10-12(13)18/h2-5,10,20-21,23H,6-9H2,1H3
InChIKeyXXEUALHWHSGNCD-UHFFFAOYSA-N
XLogP2.53
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.33
LogP ≤ 52.53
H-Bond Donors ≤ 53
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-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 46909542) is N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is Cn1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CCO)CC2)ccc1=O.
What is the InChIKey of N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is XXEUALHWHSGNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FIN3O4S/c1-22-15(24)5-4-14(21-27(25,26)17(6-7-17)8-9-23)16(22)20-13-3-2-11(19)10-12(13)18/h2-5,10,20-21,23H,6-9H2,1H3.
What are the key properties of N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 507.33 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 46909542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).