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

C18H21FIN3O5S — CID 24759451

IUPAC1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CC(O)CO)CC2)c(Nc2ccc(I)cc2F)cc1=O
InChIInChI=1S/C18H21FIN3O5S/c1-23-9-16(22-29(27,28)18(4-5-18)8-12(25)10-24)15(7-17(23)26)21-14-3-2-11(20)6-13(14)19/h2-3,6-7,9,12,21-22,24-25H,4-5,8,10H2,1H3
InChIKeyPRUIAZSFUWEGTG-UHFFFAOYSA-N
MW537.35 g/mol
LogP1.89
Rot. Bonds8

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

1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (PubChem CID 24759451) has the molecular formula C18H21FIN3O5S and a molecular weight of 537.35 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
PubChem CID24759451
Molecular FormulaC18H21FIN3O5S
Molecular Weight537.35 g/mol
Exact Mass537.02
IUPAC Name1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CC(O)CO)CC2)c(Nc2ccc(I)cc2F)cc1=O
InChIInChI=1S/C18H21FIN3O5S/c1-23-9-16(22-29(27,28)18(4-5-18)8-12(25)10-24)15(7-17(23)26)21-14-3-2-11(20)6-13(14)19/h2-3,6-7,9,12,21-22,24-25H,4-5,8,10H2,1H3
InChIKeyPRUIAZSFUWEGTG-UHFFFAOYSA-N
XLogP1.89
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.35
LogP ≤ 51.89
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 1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The IUPAC name of 1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (CID 24759451) is 1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is Cn1cc(NS(=O)(=O)C2(CC(O)CO)CC2)c(Nc2ccc(I)cc2F)cc1=O.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The InChIKey is PRUIAZSFUWEGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FIN3O5S/c1-23-9-16(22-29(27,28)18(4-5-18)8-12(25)10-24)15(7-17(23)26)21-14-3-2-11(20)6-13(14)19/h2-3,6-7,9,12,21-22,24-25H,4-5,8,10H2,1H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide has a molecular weight of 537.35 g/mol, XLogP of 1.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 24759451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).