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

C18H21FIN3O4S — CID 46916396

IUPACN-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIInChI=1S/C18H21FIN3O4S/c1-11-9-15(22-28(26,27)18(5-6-18)7-8-24)16(23(2)17(11)25)21-14-4-3-12(20)10-13(14)19/h3-4,9-10,21-22,24H,5-8H2,1-2H3
InChIKeySDLHPJXYOVAHNM-UHFFFAOYSA-N
MW521.35 g/mol
LogP2.84
Rot. Bonds7

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

N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 46916396) has the molecular formula C18H21FIN3O4S and a molecular weight of 521.35 g/mol. Its IUPAC name is N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID46916396
Molecular FormulaC18H21FIN3O4S
Molecular Weight521.35 g/mol
Exact Mass521.03
IUPAC NameN-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIInChI=1S/C18H21FIN3O4S/c1-11-9-15(22-28(26,27)18(5-6-18)7-8-24)16(23(2)17(11)25)21-14-4-3-12(20)10-13(14)19/h3-4,9-10,21-22,24H,5-8H2,1-2H3
InChIKeySDLHPJXYOVAHNM-UHFFFAOYSA-N
XLogP2.84
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 52.84
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)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 46916396) is N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is Cc1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(I)cc2F)n(C)c1=O.
What is the InChIKey of N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is SDLHPJXYOVAHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FIN3O4S/c1-11-9-15(22-28(26,27)18(5-6-18)7-8-24)16(23(2)17(11)25)21-14-4-3-12(20)10-13(14)19/h3-4,9-10,21-22,24H,5-8H2,1-2H3.
What are the key properties of N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 521.35 g/mol, XLogP of 2.84, 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)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 46916396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).