N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide

C22H20F2IN3O5S2 — CID 52913947

IUPACN-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C22H20F2IN3O5S2/c1-34(29,30)27-15-3-2-4-16(12-15)33-21-10-13(23)9-20(22(21)28-35(31,32)17-6-7-17)26-19-8-5-14(25)11-18(19)24/h2-5,8-12,17,26-28H,6-7H2,1H3
InChIKeyMLZHZPPROKLAIZ-UHFFFAOYSA-N
MW635.45 g/mol
LogP5.38
Rot. Bonds9

About N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide

N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide (PubChem CID 52913947) has the molecular formula C22H20F2IN3O5S2 and a molecular weight of 635.45 g/mol. Its IUPAC name is N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
PubChem CID52913947
Molecular FormulaC22H20F2IN3O5S2
Molecular Weight635.45 g/mol
Exact Mass634.99
IUPAC NameN-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C22H20F2IN3O5S2/c1-34(29,30)27-15-3-2-4-16(12-15)33-21-10-13(23)9-20(22(21)28-35(31,32)17-6-7-17)26-19-8-5-14(25)11-18(19)24/h2-5,8-12,17,26-28H,6-7H2,1H3
InChIKeyMLZHZPPROKLAIZ-UHFFFAOYSA-N
XLogP5.38
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.45
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 67073867
N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide
CID 52913832
tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid
CID 67073964
N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 67074488
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide
CID 123859246
2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
CID 70791295
2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67073699
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid
CID 52914056

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide (CID 52913947) is N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide is CS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2NS(=O)(=O)C2CC2)c1.
What is the InChIKey of N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide?
The InChIKey is MLZHZPPROKLAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2IN3O5S2/c1-34(29,30)27-15-3-2-4-16(12-15)33-21-10-13(23)9-20(22(21)28-35(31,32)17-6-7-17)26-19-8-5-14(25)11-18(19)24/h2-5,8-12,17,26-28H,6-7H2,1H3.
What are the key properties of N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide?
N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide has a molecular weight of 635.45 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 52913947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).