N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide

C25H25F2N3O3S — CID 123383195

IUPACN-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
SMILESC=CCC1(S(=O)(=O)Nc2c(Nc3ccc(C)cc3F)cc(F)cc2Oc2cccc(N)c2)CC1
InChIInChI=1S/C25H25F2N3O3S/c1-3-9-25(10-11-25)34(31,32)30-24-22(29-21-8-7-16(2)12-20(21)27)13-17(26)14-23(24)33-19-6-4-5-18(28)15-19/h3-8,12-15,29-30H,1,9-11,28H2,2H3
InChIKeyYURSUCMLZCBCNZ-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.24
Rot. Bonds9

About N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide

N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide (PubChem CID 123383195) has the molecular formula C25H25F2N3O3S and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
PubChem CID123383195
Molecular FormulaC25H25F2N3O3S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC NameN-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
SMILESC=CCC1(S(=O)(=O)Nc2c(Nc3ccc(C)cc3F)cc(F)cc2Oc2cccc(N)c2)CC1
InChIInChI=1S/C25H25F2N3O3S/c1-3-9-25(10-11-25)34(31,32)30-24-22(29-21-8-7-16(2)12-20(21)27)13-17(26)14-23(24)33-19-6-4-5-18(28)15-19/h3-8,12-15,29-30H,1,9-11,28H2,2H3
InChIKeyYURSUCMLZCBCNZ-UHFFFAOYSA-N
XLogP6.24
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-methylanilino)-6-methoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 118411308
N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide
CID 123859246
N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
CID 52913947
tert-butyl N-[3-[5-fluoro-3-(2-fluoro-4-methylanilino)-2-(methylamino)phenoxy]phenyl]carbamate
CID 90823765
N-[3-[3-(4-ethynyl-2-fluoroanilino)-5-fluoro-2-(sulfamoylamino)phenoxy]phenyl]ethanesulfonamide;formic acid
CID 52914056
N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide
CID 52913832
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
N-[4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-prop-2-enoxyphenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 157133924
3-(3,5-difluoro-2-nitrophenoxy)aniline
CID 115509825
tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 67073867
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The IUPAC name of N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide (CID 123383195) is N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide.
What is the SMILES notation for N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The canonical SMILES for N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide is C=CCC1(S(=O)(=O)Nc2c(Nc3ccc(C)cc3F)cc(F)cc2Oc2cccc(N)c2)CC1.
What is the InChIKey of N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The InChIKey is YURSUCMLZCBCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O3S/c1-3-9-25(10-11-25)34(31,32)30-24-22(29-21-8-7-16(2)12-20(21)27)13-17(26)14-23(24)33-19-6-4-5-18(28)15-19/h3-8,12-15,29-30H,1,9-11,28H2,2H3.
What are the key properties of N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide has a molecular weight of 485.56 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenoxy)-4-fluoro-6-(2-fluoro-4-methylanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide is sourced from PubChem (CID 123383195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).