N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide

C22H22F2INO3S — CID 157133924

IUPACN-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
SMILESC=CCOc1cc(F)cc(Cc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC=C)CC1
InChIInChI=1S/C22H22F2INO3S/c1-3-7-22(8-9-22)30(27,28)26-21-16(11-15-5-6-18(25)14-19(15)24)12-17(23)13-20(21)29-10-4-2/h3-6,12-14,26H,1-2,7-11H2
InChIKeyAJJYQPNVKADINC-UHFFFAOYSA-N
MW545.39 g/mol
LogP5.58
Rot. Bonds10

About N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide

N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide (PubChem CID 157133924) has the molecular formula C22H22F2INO3S and a molecular weight of 545.39 g/mol. Its IUPAC name is N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
PubChem CID157133924
Molecular FormulaC22H22F2INO3S
Molecular Weight545.39 g/mol
Exact Mass545.03
IUPAC NameN-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
SMILESC=CCOc1cc(F)cc(Cc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC=C)CC1
InChIInChI=1S/C22H22F2INO3S/c1-3-7-22(8-9-22)30(27,28)26-21-16(11-15-5-6-18(25)14-19(15)24)12-17(23)13-20(21)29-10-4-2/h3-6,12-14,26H,1-2,7-11H2
InChIKeyAJJYQPNVKADINC-UHFFFAOYSA-N
XLogP5.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.39
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 67074488
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide;N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 87559481
N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 123383195
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]but-3-ene-1-sulfonamide;(5E)-10,11-difluoro-12-[(2-fluoro-4-iodophenyl)methyl]-1,3,4,7-tetrahydro-8,2λ6,1-benzoxathiazecine 2,2-dioxide
CID 159711762
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-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide
CID 58146014
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide
CID 58196953
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]cyclopropane-1-sulfonamide
CID 58133010
3-fluoro-2-N-(2-fluoro-4-iodophenyl)-4-methoxy-6-prop-2-enoxybenzene-1,2-diamine
CID 86669369
[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate
CID 58145904
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196893
4-iodo-2-prop-2-enoxyphenol
CID 121430000

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The IUPAC name of N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide (CID 157133924) is N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide is C=CCOc1cc(F)cc(Cc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC=C)CC1.
What is the InChIKey of N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The InChIKey is AJJYQPNVKADINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2INO3S/c1-3-7-22(8-9-22)30(27,28)26-21-16(11-15-5-6-18(25)14-19(15)24)12-17(23)13-20(21)29-10-4-2/h3-6,12-14,26H,1-2,7-11H2.
What are the key properties of N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide has a molecular weight of 545.39 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide is sourced from PubChem (CID 157133924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).