tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid

C27H29F2IN4O7S2 — CID 67073964

IUPACtert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)S(=O)(=O)NCc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C27H29F2IN4O7S2/c1-27(2,3)34(26(35)36)43(39,40)31-15-16-5-4-6-19(11-16)41-24-13-17(28)12-23(25(24)33-42(37,38)20-8-9-20)32-22-10-7-18(30)14-21(22)29/h4-7,10-14,20,31-33H,8-9,15H2,1-3H3,(H,35,36)
InChIKeyIJFUXFNSSSXIEZ-UHFFFAOYSA-N
MW750.58 g/mol
LogP6.12
Rot. Bonds11

About tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid

tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid (PubChem CID 67073964) has the molecular formula C27H29F2IN4O7S2 and a molecular weight of 750.58 g/mol. Its IUPAC name is tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid
PubChem CID67073964
Molecular FormulaC27H29F2IN4O7S2
Molecular Weight750.58 g/mol
Exact Mass750.05
IUPAC Nametert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)S(=O)(=O)NCc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C27H29F2IN4O7S2/c1-27(2,3)34(26(35)36)43(39,40)31-15-16-5-4-6-19(11-16)41-24-13-17(28)12-23(25(24)33-42(37,38)20-8-9-20)32-22-10-7-18(30)14-21(22)29/h4-7,10-14,20,31-33H,8-9,15H2,1-3H3,(H,35,36)
InChIKeyIJFUXFNSSSXIEZ-UHFFFAOYSA-N
XLogP6.12
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.58
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methanesulfonamido)phenoxy]phenyl]cyclopropanesulfonamide
CID 52913947
N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide
CID 52913832
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643
2-[3-(diethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909305
N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
CID 67074488
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
N-[3-[2-amino-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]ethanesulfonamide
CID 67074345
2-[3-(dimethylsulfamoylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)benzamide
CID 70791295
[3-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
CID 150134423
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696
2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
2-[[3-(ethylsulfamoylmethyl)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 118401783

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid?
The IUPAC name of tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid (CID 67073964) is tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid?
The canonical SMILES for tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid is CC(C)(C)N(C(=O)O)S(=O)(=O)NCc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2NS(=O)(=O)C2CC2)c1.
What is the InChIKey of tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid?
The InChIKey is IJFUXFNSSSXIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2IN4O7S2/c1-27(2,3)34(26(35)36)43(39,40)31-15-16-5-4-6-19(11-16)41-24-13-17(28)12-23(25(24)33-42(37,38)20-8-9-20)32-22-10-7-18(30)14-21(22)29/h4-7,10-14,20,31-33H,8-9,15H2,1-3H3,(H,35,36).
What are the key properties of tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid?
tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid has a molecular weight of 750.58 g/mol, XLogP of 6.12, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]methylsulfamoyl]carbamic acid is sourced from PubChem (CID 67073964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).