1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide

C22H27FN6O4S2 — CID 66910240

IUPAC1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCc1ccc(Nc2nc(Nc3ccc(C(C)S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C22H27FN6O4S2/c1-3-34(30,31)26-13-12-16-4-8-18(9-5-16)27-21-20(23)14-25-22(29-21)28-19-10-6-17(7-11-19)15(2)35(24,32)33/h4-11,14-15,26H,3,12-13H2,1-2H3,(H2,24,32,33)(H2,25,27,28,29)
InChIKeyGXFIDILJXAXISR-UHFFFAOYSA-N
MW522.63 g/mol
LogP2.93
Rot. Bonds11

About 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide

1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide (PubChem CID 66910240) has the molecular formula C22H27FN6O4S2 and a molecular weight of 522.63 g/mol. Its IUPAC name is 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide
PubChem CID66910240
Molecular FormulaC22H27FN6O4S2
Molecular Weight522.63 g/mol
Exact Mass522.15
IUPAC Name1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCc1ccc(Nc2nc(Nc3ccc(C(C)S(N)(=O)=O)cc3)ncc2F)cc1
InChIInChI=1S/C22H27FN6O4S2/c1-3-34(30,31)26-13-12-16-4-8-18(9-5-16)27-21-20(23)14-25-22(29-21)28-19-10-6-17(7-11-19)15(2)35(24,32)33/h4-11,14-15,26H,3,12-13H2,1-2H3,(H2,24,32,33)(H2,25,27,28,29)
InChIKeyGXFIDILJXAXISR-UHFFFAOYSA-N
XLogP2.93
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide?
The IUPAC name of 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide (CID 66910240) is 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide.
What is the SMILES notation for 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide?
The canonical SMILES for 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide is CCS(=O)(=O)NCCc1ccc(Nc2nc(Nc3ccc(C(C)S(N)(=O)=O)cc3)ncc2F)cc1.
What is the InChIKey of 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide?
The InChIKey is GXFIDILJXAXISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O4S2/c1-3-34(30,31)26-13-12-16-4-8-18(9-5-16)27-21-20(23)14-25-22(29-21)28-19-10-6-17(7-11-19)15(2)35(24,32)33/h4-11,14-15,26H,3,12-13H2,1-2H3,(H2,24,32,33)(H2,25,27,28,29).
What are the key properties of 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide?
1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide has a molecular weight of 522.63 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]ethanesulfonamide is sourced from PubChem (CID 66910240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).