N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide

C25H23F2N3O5S2 — CID 52913832

IUPACN-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide
SMILESC#Cc1ccc(Nc2cc(F)cc(Oc3cccc(NS(=O)(=O)CC)c3)c2NS(=O)(=O)C2CC2)c(F)c1
InChIInChI=1S/C25H23F2N3O5S2/c1-3-16-8-11-22(21(27)12-16)28-23-13-17(26)14-24(25(23)30-37(33,34)20-9-10-20)35-19-7-5-6-18(15-19)29-36(31,32)4-2/h1,5-8,11-15,20,28-30H,4,9-10H2,2H3
InChIKeySGHFGTURHASUAQ-UHFFFAOYSA-N
MW547.61 g/mol
LogP5.15
Rot. Bonds10

About N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide

N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide (PubChem CID 52913832) has the molecular formula C25H23F2N3O5S2 and a molecular weight of 547.61 g/mol. Its IUPAC name is N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide
PubChem CID52913832
Molecular FormulaC25H23F2N3O5S2
Molecular Weight547.61 g/mol
Exact Mass547.10
IUPAC NameN-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide
SMILESC#Cc1ccc(Nc2cc(F)cc(Oc3cccc(NS(=O)(=O)CC)c3)c2NS(=O)(=O)C2CC2)c(F)c1
InChIInChI=1S/C25H23F2N3O5S2/c1-3-16-8-11-22(21(27)12-16)28-23-13-17(26)14-24(25(23)30-37(33,34)20-9-10-20)35-19-7-5-6-18(15-19)29-36(31,32)4-2/h1,5-8,11-15,20,28-30H,4,9-10H2,2H3
InChIKeySGHFGTURHASUAQ-UHFFFAOYSA-N
XLogP5.15
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide?
The IUPAC name of N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide (CID 52913832) is N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide is C#Cc1ccc(Nc2cc(F)cc(Oc3cccc(NS(=O)(=O)CC)c3)c2NS(=O)(=O)C2CC2)c(F)c1.
What is the InChIKey of N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide?
The InChIKey is SGHFGTURHASUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O5S2/c1-3-16-8-11-22(21(27)12-16)28-23-13-17(26)14-24(25(23)30-37(33,34)20-9-10-20)35-19-7-5-6-18(15-19)29-36(31,32)4-2/h1,5-8,11-15,20,28-30H,4,9-10H2,2H3.
What are the key properties of N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide?
N-[2-[3-(ethylsulfonylamino)phenoxy]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide has a molecular weight of 547.61 g/mol, XLogP of 5.15, 10 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]-6-(4-ethynyl-2-fluoroanilino)-4-fluorophenyl]cyclopropanesulfonamide is sourced from PubChem (CID 52913832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).