N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide

C21H22F2N4O5S2 — CID 123859246

IUPACN-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(C)cc3F)c2NS(N)(=O)=O)c1
InChIInChI=1S/C21H22F2N4O5S2/c1-3-33(28,29)26-15-5-4-6-16(12-15)32-20-11-14(22)10-19(21(20)27-34(24,30)31)25-18-8-7-13(2)9-17(18)23/h4-12,25-27H,3H2,1-2H3,(H2,24,30,31)
InChIKeyVLROECDNEHUBIW-UHFFFAOYSA-N
MW512.56 g/mol
LogP4.19
Rot. Bonds9

About N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide

N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide (PubChem CID 123859246) has the molecular formula C21H22F2N4O5S2 and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide
PubChem CID123859246
Molecular FormulaC21H22F2N4O5S2
Molecular Weight512.56 g/mol
Exact Mass512.10
IUPAC NameN-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(C)cc3F)c2NS(N)(=O)=O)c1
InChIInChI=1S/C21H22F2N4O5S2/c1-3-33(28,29)26-15-5-4-6-16(12-15)32-20-11-14(22)10-19(21(20)27-34(24,30)31)25-18-8-7-13(2)9-17(18)23/h4-12,25-27H,3H2,1-2H3,(H2,24,30,31)
InChIKeyVLROECDNEHUBIW-UHFFFAOYSA-N
XLogP4.19
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid
CID 52914056
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide
CID 52913832
N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 67074488
N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 123383195
tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate
CID 90823765
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
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
N-[3-[5-fluoro-3-(2-fluoro-4-iodoanilino)-2-nitrophenoxy]-2-methylphenyl]ethanesulfonamide
CID 67073865
N-[3-(2-aminoethoxy)phenyl]ethanesulfonamide
CID 28755028

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide (CID 123859246) is N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(C)cc3F)c2NS(N)(=O)=O)c1.
What is the InChIKey of N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide?
The InChIKey is VLROECDNEHUBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O5S2/c1-3-33(28,29)26-15-5-4-6-16(12-15)32-20-11-14(22)10-19(21(20)27-34(24,30)31)25-18-8-7-13(2)9-17(18)23/h4-12,25-27H,3H2,1-2H3,(H2,24,30,31).
What are the key properties of N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide?
N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide has a molecular weight of 512.56 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide is sourced from PubChem (CID 123859246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).