N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid

C23H22F2N4O7S2 — CID 52914056

IUPACN-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid
SMILESC#Cc1ccc(Nc2cc(F)cc(Oc3cccc(NS(=O)(=O)CC)c3)c2NS(N)(=O)=O)c(F)c1.O=CO
InChIInChI=1S/C22H20F2N4O5S2.CH2O2/c1-3-14-8-9-19(18(24)10-14)26-20-11-15(23)12-21(22(20)28-35(25,31)32)33-17-7-5-6-16(13-17)27-34(29,30)4-2;2-1-3/h1,5-13,26-28H,4H2,2H3,(H2,25,31,32);1H,(H,2,3)
InChIKeyAUDUDWJPZTXZTN-UHFFFAOYSA-N
MW568.58 g/mol
LogP3.56
Rot. Bonds9

About N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid

N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid (PubChem CID 52914056) has the molecular formula C23H22F2N4O7S2 and a molecular weight of 568.58 g/mol. Its IUPAC name is N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid.

Molecular Properties

Compound NameN-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid
PubChem CID52914056
Molecular FormulaC23H22F2N4O7S2
Molecular Weight568.58 g/mol
Exact Mass568.09
IUPAC NameN-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid
SMILESC#Cc1ccc(Nc2cc(F)cc(Oc3cccc(NS(=O)(=O)CC)c3)c2NS(N)(=O)=O)c(F)c1.O=CO
InChIInChI=1S/C22H20F2N4O5S2.CH2O2/c1-3-14-8-9-19(18(24)10-14)26-20-11-15(23)12-21(22(20)28-35(25,31)32)33-17-7-5-6-16(13-17)27-34(29,30)4-2;2-1-3/h1,5-13,26-28H,4H2,2H3,(H2,25,31,32);1H,(H,2,3)
InChIKeyAUDUDWJPZTXZTN-UHFFFAOYSA-N
XLogP3.56
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide
CID 52913832
N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide
CID 123859246
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 67074488
N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
CID 52913947
N-[3-[2-amino-3-fluoro-5-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67073699
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 123383195
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
CID 70791295
N-[3-(2-aminoethoxy)phenyl]ethanesulfonamide
CID 28755028
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[4-fluoro-3-(sulfamoylamino)phenoxy]benzamide
CID 127040981

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid?
The IUPAC name of N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid (CID 52914056) is N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid.
What is the SMILES notation for N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid?
The canonical SMILES for N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid is C#Cc1ccc(Nc2cc(F)cc(Oc3cccc(NS(=O)(=O)CC)c3)c2NS(N)(=O)=O)c(F)c1.O=CO.
What is the InChIKey of N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid?
The InChIKey is AUDUDWJPZTXZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5S2.CH2O2/c1-3-14-8-9-19(18(24)10-14)26-20-11-15(23)12-21(22(20)28-35(25,31)32)33-17-7-5-6-16(13-17)27-34(29,30)4-2;2-1-3/h1,5-13,26-28H,4H2,2H3,(H2,25,31,32);1H,(H,2,3).
What are the key properties of N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid?
N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid has a molecular weight of 568.58 g/mol, XLogP of 3.56, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid is sourced from PubChem (CID 52914056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).