methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate

C20H18F3N3O5S — CID 57362468

IUPACmethyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate
SMILESCOC(=O)[C@](NS(=O)(=O)c1ccccc1)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
InChIInChI=1S/C20H18F3N3O5S/c1-13-16(17(27)26(24-13)14-9-5-3-6-10-14)19(18(28)31-2,20(21,22)23)25-32(29,30)15-11-7-4-8-12-15/h3-12,24-25H,1-2H3/t19-/m1/s1
InChIKeyQXBYIXKZVVMSLO-LJQANCHMSA-N
MW469.44 g/mol
LogP2.38
Rot. Bonds6

About methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate

methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate (PubChem CID 57362468) has the molecular formula C20H18F3N3O5S and a molecular weight of 469.44 g/mol. Its IUPAC name is methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate
PubChem CID57362468
Molecular FormulaC20H18F3N3O5S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC Namemethyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate
SMILESCOC(=O)[C@](NS(=O)(=O)c1ccccc1)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
InChIInChI=1S/C20H18F3N3O5S/c1-13-16(17(27)26(24-13)14-9-5-3-6-10-14)19(18(28)31-2,20(21,22)23)25-32(29,30)15-11-7-4-8-12-15/h3-12,24-25H,1-2H3/t19-/m1/s1
InChIKeyQXBYIXKZVVMSLO-LJQANCHMSA-N
XLogP2.38
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate?
The IUPAC name of methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate (CID 57362468) is methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate?
The canonical SMILES for methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate is COC(=O)[C@](NS(=O)(=O)c1ccccc1)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate?
The InChIKey is QXBYIXKZVVMSLO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18F3N3O5S/c1-13-16(17(27)26(24-13)14-9-5-3-6-10-14)19(18(28)31-2,20(21,22)23)25-32(29,30)15-11-7-4-8-12-15/h3-12,24-25H,1-2H3/t19-/m1/s1.
What are the key properties of methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate?
methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate has a molecular weight of 469.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 57362468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).