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

C18H21FIN3O5S — CID 58990850

IUPAC1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(C(O)CO)CC2)cn(C)c1=O
InChIInChI=1S/C18H21FIN3O5S/c1-10-16(21-13-4-3-11(20)7-12(13)19)14(8-23(2)17(10)26)22-29(27,28)18(5-6-18)15(25)9-24/h3-4,7-8,15,21-22,24-25H,5-6,9H2,1-2H3
InChIKeyLSPGIUDTLOTEPA-UHFFFAOYSA-N
MW537.35 g/mol
LogP1.81
Rot. Bonds7

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

1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (PubChem CID 58990850) has the molecular formula C18H21FIN3O5S and a molecular weight of 537.35 g/mol. Its IUPAC name is 1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
PubChem CID58990850
Molecular FormulaC18H21FIN3O5S
Molecular Weight537.35 g/mol
Exact Mass537.02
IUPAC Name1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(C(O)CO)CC2)cn(C)c1=O
InChIInChI=1S/C18H21FIN3O5S/c1-10-16(21-13-4-3-11(20)7-12(13)19)14(8-23(2)17(10)26)22-29(27,28)18(5-6-18)15(25)9-24/h3-4,7-8,15,21-22,24-25H,5-6,9H2,1-2H3
InChIKeyLSPGIUDTLOTEPA-UHFFFAOYSA-N
XLogP1.81
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.35
LogP ≤ 51.81
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-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The IUPAC name of 1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (CID 58990850) is 1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The canonical SMILES for 1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is Cc1c(Nc2ccc(I)cc2F)c(NS(=O)(=O)C2(C(O)CO)CC2)cn(C)c1=O.
What is the InChIKey of 1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The InChIKey is LSPGIUDTLOTEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FIN3O5S/c1-10-16(21-13-4-3-11(20)7-12(13)19)14(8-23(2)17(10)26)22-29(27,28)18(5-6-18)15(25)9-24/h3-4,7-8,15,21-22,24-25H,5-6,9H2,1-2H3.
What are the key properties of 1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide has a molecular weight of 537.35 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroxyethyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 58990850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).