N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide

C20H25FIN3O5S — CID 58990832

IUPACN-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CC(CO)CO)CC2)cn(C)c1=O
InChIInChI=1S/C20H25FIN3O5S/c1-12-18(23-16-4-3-14(22)7-15(16)21)17(9-25(2)19(12)28)24-31(29,30)20(5-6-20)8-13(10-26)11-27/h3-4,7,9,13,23-24,26-27H,5-6,8,10-11H2,1-2H3
InChIKeyGVBPLRRBFRBRMO-UHFFFAOYSA-N
MW565.41 g/mol
LogP2.45
Rot. Bonds9

About N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide

N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide (PubChem CID 58990832) has the molecular formula C20H25FIN3O5S and a molecular weight of 565.41 g/mol. Its IUPAC name is N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide
PubChem CID58990832
Molecular FormulaC20H25FIN3O5S
Molecular Weight565.41 g/mol
Exact Mass565.05
IUPAC NameN-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CC(CO)CO)CC2)cn(C)c1=O
InChIInChI=1S/C20H25FIN3O5S/c1-12-18(23-16-4-3-14(22)7-15(16)21)17(9-25(2)19(12)28)24-31(29,30)20(5-6-20)8-13(10-26)11-27/h3-4,7,9,13,23-24,26-27H,5-6,8,10-11H2,1-2H3
InChIKeyGVBPLRRBFRBRMO-UHFFFAOYSA-N
XLogP2.45
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.41
LogP ≤ 52.45
H-Bond Donors ≤ 54
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-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide (CID 58990832) is N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide is Cc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(CC(CO)CO)CC2)cn(C)c1=O.
What is the InChIKey of N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide?
The InChIKey is GVBPLRRBFRBRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FIN3O5S/c1-12-18(23-16-4-3-14(22)7-15(16)21)17(9-25(2)19(12)28)24-31(29,30)20(5-6-20)8-13(10-26)11-27/h3-4,7,9,13,23-24,26-27H,5-6,8,10-11H2,1-2H3.
What are the key properties of N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide?
N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide has a molecular weight of 565.41 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 58990832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).