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

C17H19FIN3O4S — CID 24759661

IUPACN-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(I)cc2F)cc1=O
InChIInChI=1S/C17H19FIN3O4S/c1-22-10-15(21-27(25,26)17(4-5-17)6-7-23)14(9-16(22)24)20-13-3-2-11(19)8-12(13)18/h2-3,8-10,20-21,23H,4-7H2,1H3
InChIKeyXITLDCSFLMDDBL-UHFFFAOYSA-N
MW507.33 g/mol
LogP2.53
Rot. Bonds7

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

N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 24759661) has the molecular formula C17H19FIN3O4S and a molecular weight of 507.33 g/mol. Its IUPAC name is N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID24759661
Molecular FormulaC17H19FIN3O4S
Molecular Weight507.33 g/mol
Exact Mass507.01
IUPAC NameN-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(I)cc2F)cc1=O
InChIInChI=1S/C17H19FIN3O4S/c1-22-10-15(21-27(25,26)17(4-5-17)6-7-23)14(9-16(22)24)20-13-3-2-11(19)8-12(13)18/h2-3,8-10,20-21,23H,4-7H2,1H3
InChIKeyXITLDCSFLMDDBL-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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Related Compounds

N-(4-(2-fluoro-4-iodophenylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)cyclopropanesulfonamide
CID 24759348
1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 24759451
N-(4-(2-fluoro-4-iodophenylamino)-1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)cyclopropanesulfonamide
CID 24759452
N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
CID 24759453
1-(2,3-Dihydroxy-propyl)-cyclopropanesulfonic acid [6-fluoro-7-(2-fluoro-4-iodo-phenylamino)-5-oxo-1,2,3,5-tetrahydro-indolizin-8-yl]-amide
CID 44468409
1-(2,3-dihydroxypropyl)-N-[7-(2-fluoro-4-iodoanilino)-6-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl]cyclopropane-1-sulfonamide
CID 44468541
N-[2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 46909542
1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916360
1-[(2R)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916395
N-(2-(2-fluoro-4-iodophenylamino)-1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 46916396
1-[(2S)-2,3-dihydroxypropyl]-N-[5-fluoro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916444
1-[(2R)-2,3-dihydroxypropyl]-N-[5-fluoro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916445

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 24759661) is N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is Cn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(I)cc2F)cc1=O.
What is the InChIKey of N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is XITLDCSFLMDDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FIN3O4S/c1-22-10-15(21-27(25,26)17(4-5-17)6-7-23)14(9-16(22)24)20-13-3-2-11(19)8-12(13)18/h2-3,8-10,20-21,23H,4-7H2,1H3.
What are the key properties of N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[4-(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-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 24759661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).