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

C18H20F2IN3O5S — CID 70840176

IUPACN-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCOCn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(I)cc2F)c(F)c1=O
InChIInChI=1S/C18H20F2IN3O5S/c1-29-10-24-9-14(23-30(27,28)18(4-5-18)6-7-25)16(15(20)17(24)26)22-13-3-2-11(21)8-12(13)19/h2-3,8-9,22-23,25H,4-7,10H2,1H3
InChIKeyOWSUSJRNGRTVNF-UHFFFAOYSA-N
MW555.34 g/mol
LogP2.74
Rot. Bonds9

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

N-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 70840176) has the molecular formula C18H20F2IN3O5S and a molecular weight of 555.34 g/mol. Its IUPAC name is N-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID70840176
Molecular FormulaC18H20F2IN3O5S
Molecular Weight555.34 g/mol
Exact Mass555.01
IUPAC NameN-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCOCn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(I)cc2F)c(F)c1=O
InChIInChI=1S/C18H20F2IN3O5S/c1-29-10-24-9-14(23-30(27,28)18(4-5-18)6-7-25)16(15(20)17(24)26)22-13-3-2-11(21)8-12(13)19/h2-3,8-9,22-23,25H,4-7,10H2,1H3
InChIKeyOWSUSJRNGRTVNF-UHFFFAOYSA-N
XLogP2.74
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.34
LogP ≤ 52.74
H-Bond Donors ≤ 53
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-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 70840176) is N-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is COCn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(I)cc2F)c(F)c1=O.
What is the InChIKey of N-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is OWSUSJRNGRTVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2IN3O5S/c1-29-10-24-9-14(23-30(27,28)18(4-5-18)6-7-25)16(15(20)17(24)26)22-13-3-2-11(21)8-12(13)19/h2-3,8-9,22-23,25H,4-7,10H2,1H3.
What are the key properties of N-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 555.34 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(2-fluoro-4-iodoanilino)-1-(methoxymethyl)-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 70840176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).