N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C28H23F3N6O4S — CID 71556633

IUPACN-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESC=CS(=O)(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C28H23F3N6O4S/c1-3-42(40,41)37-22-9-5-8-20(13-22)36-27-32-15-23(16-33-27)35-26(39)24-14-21(11-10-17(24)2)34-25(38)18-6-4-7-19(12-18)28(29,30)31/h3-16,37H,1H2,2H3,(H,34,38)(H,35,39)(H,32,33,36)
InChIKeyVFCFJDLIWVJPMO-UHFFFAOYSA-N
MW596.59 g/mol
LogP5.94
Rot. Bonds9

About N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 71556633) has the molecular formula C28H23F3N6O4S and a molecular weight of 596.59 g/mol. Its IUPAC name is N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID71556633
Molecular FormulaC28H23F3N6O4S
Molecular Weight596.59 g/mol
Exact Mass596.15
IUPAC NameN-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESC=CS(=O)(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C28H23F3N6O4S/c1-3-42(40,41)37-22-9-5-8-20(13-22)36-27-32-15-23(16-33-27)35-26(39)24-14-21(11-10-17(24)2)34-25(38)18-6-4-7-19(12-18)28(29,30)31/h3-16,37H,1H2,2H3,(H,34,38)(H,35,39)(H,32,33,36)
InChIKeyVFCFJDLIWVJPMO-UHFFFAOYSA-N
XLogP5.94
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.59
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 71556633) is N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is C=CS(=O)(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1.
What is the InChIKey of N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is VFCFJDLIWVJPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O4S/c1-3-42(40,41)37-22-9-5-8-20(13-22)36-27-32-15-23(16-33-27)35-26(39)24-14-21(11-10-17(24)2)34-25(38)18-6-4-7-19(12-18)28(29,30)31/h3-16,37H,1H2,2H3,(H,34,38)(H,35,39)(H,32,33,36).
What are the key properties of N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 596.59 g/mol, XLogP of 5.94, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 71556633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).