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

C26H26F2IN3O5S — CID 67073867

IUPACtert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C26H26F2IN3O5S/c1-26(2,3)32(25(33)34)17-5-4-6-18(14-17)37-23-12-15(27)11-22(24(23)31-38(35,36)19-8-9-19)30-21-10-7-16(29)13-20(21)28/h4-7,10-14,19,30-31H,8-9H2,1-3H3,(H,33,34)
InChIKeyHGWSWNKRAXFIBL-UHFFFAOYSA-N
MW657.48 g/mol
LogP7.29
Rot. Bonds8

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

tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid (PubChem CID 67073867) has the molecular formula C26H26F2IN3O5S and a molecular weight of 657.48 g/mol. Its IUPAC name is tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
PubChem CID67073867
Molecular FormulaC26H26F2IN3O5S
Molecular Weight657.48 g/mol
Exact Mass657.06
IUPAC Nametert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C26H26F2IN3O5S/c1-26(2,3)32(25(33)34)17-5-4-6-18(14-17)37-23-12-15(27)11-22(24(23)31-38(35,36)19-8-9-19)30-21-10-7-16(29)13-20(21)28/h4-7,10-14,19,30-31H,8-9H2,1-3H3,(H,33,34)
InChIKeyHGWSWNKRAXFIBL-UHFFFAOYSA-N
XLogP7.29
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.48
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid (CID 67073867) is tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1cccc(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]carbamic acid?
The InChIKey is HGWSWNKRAXFIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2IN3O5S/c1-26(2,3)32(25(33)34)17-5-4-6-18(14-17)37-23-12-15(27)11-22(24(23)31-38(35,36)19-8-9-19)30-21-10-7-16(29)13-20(21)28/h4-7,10-14,19,30-31H,8-9H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid?
tert-butyl-[3-[2-(cyclopropylsulfonylamino)-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]phenyl]carbamic acid has a molecular weight of 657.48 g/mol, XLogP of 7.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]carbamic acid is sourced from PubChem (CID 67073867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).