[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate

C19H20F2INO6S — CID 58145904

IUPAC[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](O)CCOc1cc(F)cc(Cc2ccc(I)cc2F)c1C(N)=O
InChIInChI=1S/C19H20F2INO6S/c1-30(26,27)29-10-15(24)4-5-28-17-8-13(20)7-12(18(17)19(23)25)6-11-2-3-14(22)9-16(11)21/h2-3,7-9,15,24H,4-6,10H2,1H3,(H2,23,25)/t15-/m1/s1
InChIKeyVWQGHRSMQBZPQY-OAHLLOKOSA-N
MW555.34 g/mol
LogP2.37
Rot. Bonds10

About [(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate

[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate (PubChem CID 58145904) has the molecular formula C19H20F2INO6S and a molecular weight of 555.34 g/mol. Its IUPAC name is [(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate
PubChem CID58145904
Molecular FormulaC19H20F2INO6S
Molecular Weight555.34 g/mol
Exact Mass555.00
IUPAC Name[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](O)CCOc1cc(F)cc(Cc2ccc(I)cc2F)c1C(N)=O
InChIInChI=1S/C19H20F2INO6S/c1-30(26,27)29-10-15(24)4-5-28-17-8-13(20)7-12(18(17)19(23)25)6-11-2-3-14(22)9-16(11)21/h2-3,7-9,15,24H,4-6,10H2,1H3,(H2,23,25)/t15-/m1/s1
InChIKeyVWQGHRSMQBZPQY-OAHLLOKOSA-N
XLogP2.37
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
CID 58145897
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(5-oxo-6-phenylhexoxy)benzamide
CID 58146047
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide
CID 58146014
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196893
3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196956
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide
CID 58196953
2-[(5-amino-3-pyridinyl)oxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58146028
tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145869
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methoxy]benzamide
CID 58145909
tert-butyl (2S)-2-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145941
3-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 161217817
4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide
CID 143881121

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate?
The IUPAC name of [(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate (CID 58145904) is [(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate.
What is the SMILES notation for [(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate?
The canonical SMILES for [(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate is CS(=O)(=O)OC[C@H](O)CCOc1cc(F)cc(Cc2ccc(I)cc2F)c1C(N)=O.
What is the InChIKey of [(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate?
The InChIKey is VWQGHRSMQBZPQY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20F2INO6S/c1-30(26,27)29-10-15(24)4-5-28-17-8-13(20)7-12(18(17)19(23)25)6-11-2-3-14(22)9-16(11)21/h2-3,7-9,15,24H,4-6,10H2,1H3,(H2,23,25)/t15-/m1/s1.
What are the key properties of [(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate?
[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate has a molecular weight of 555.34 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate is sourced from PubChem (CID 58145904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).