methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate

C20H18F3N5O4S — CID 131735892

IUPACmethyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C20H18F3N5O4S/c1-12-7-14(9-15(8-12)26-19-24-6-5-16(27-19)20(21,22)23)13-3-4-17(25-10-13)28-33(30,31)11-18(29)32-2/h3-10H,11H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyKVYFXKFPWPNCOJ-UHFFFAOYSA-N
MW481.46 g/mol
LogP3.52
Rot. Bonds7

About methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate

methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate (PubChem CID 131735892) has the molecular formula C20H18F3N5O4S and a molecular weight of 481.46 g/mol. Its IUPAC name is methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate
PubChem CID131735892
Molecular FormulaC20H18F3N5O4S
Molecular Weight481.46 g/mol
Exact Mass481.10
IUPAC Namemethyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)Nc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C20H18F3N5O4S/c1-12-7-14(9-15(8-12)26-19-24-6-5-16(27-19)20(21,22)23)13-3-4-17(25-10-13)28-33(30,31)11-18(29)32-2/h3-10H,11H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyKVYFXKFPWPNCOJ-UHFFFAOYSA-N
XLogP3.52
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate?
The IUPAC name of methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate (CID 131735892) is methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate?
The canonical SMILES for methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate is COC(=O)CS(=O)(=O)Nc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1.
What is the InChIKey of methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate?
The InChIKey is KVYFXKFPWPNCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4S/c1-12-7-14(9-15(8-12)26-19-24-6-5-16(27-19)20(21,22)23)13-3-4-17(25-10-13)28-33(30,31)11-18(29)32-2/h3-10H,11H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate?
methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate has a molecular weight of 481.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]sulfamoyl]acetate is sourced from PubChem (CID 131735892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).