N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide

C26H26F2IN3O5S2 — CID 67074488

IUPACN-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
SMILESC=CCC1(S(=O)(=O)Nc2c(Nc3ccc(I)cc3F)cc(F)cc2Oc2cccc(NS(=O)(=O)CC)c2)CC1
InChIInChI=1S/C26H26F2IN3O5S2/c1-3-10-26(11-12-26)39(35,36)32-25-23(30-22-9-8-18(29)15-21(22)28)13-17(27)14-24(25)37-20-7-5-6-19(16-20)31-38(33,34)4-2/h3,5-9,13-16,30-32H,1,4,10-12H2,2H3
InChIKeySGHAUWHUDLFIQU-UHFFFAOYSA-N
MW689.54 g/mol
LogP6.72
Rot. Bonds12

About N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide

N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide (PubChem CID 67074488) has the molecular formula C26H26F2IN3O5S2 and a molecular weight of 689.54 g/mol. Its IUPAC name is N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
PubChem CID67074488
Molecular FormulaC26H26F2IN3O5S2
Molecular Weight689.54 g/mol
Exact Mass689.03
IUPAC NameN-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide
SMILESC=CCC1(S(=O)(=O)Nc2c(Nc3ccc(I)cc3F)cc(F)cc2Oc2cccc(NS(=O)(=O)CC)c2)CC1
InChIInChI=1S/C26H26F2IN3O5S2/c1-3-10-26(11-12-26)39(35,36)32-25-23(30-22-9-8-18(29)15-21(22)28)13-17(27)14-24(25)37-20-7-5-6-19(16-20)31-38(33,34)4-2/h3,5-9,13-16,30-32H,1,4,10-12H2,2H3
InChIKeySGHAUWHUDLFIQU-UHFFFAOYSA-N
XLogP6.72
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.54
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The IUPAC name of N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide (CID 67074488) is N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide.
What is the SMILES notation for N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The canonical SMILES for N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide is C=CCC1(S(=O)(=O)Nc2c(Nc3ccc(I)cc3F)cc(F)cc2Oc2cccc(NS(=O)(=O)CC)c2)CC1.
What is the InChIKey of N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
The InChIKey is SGHAUWHUDLFIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2IN3O5S2/c1-3-10-26(11-12-26)39(35,36)32-25-23(30-22-9-8-18(29)15-21(22)28)13-17(27)14-24(25)37-20-7-5-6-19(16-20)31-38(33,34)4-2/h3,5-9,13-16,30-32H,1,4,10-12H2,2H3.
What are the key properties of N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide?
N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide has a molecular weight of 689.54 g/mol, XLogP of 6.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(ethylsulfonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)phenyl]-1-prop-2-enylcyclopropane-1-sulfonamide is sourced from PubChem (CID 67074488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).