methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate

C15H15F3N2O4S — CID 57362478

IUPACmethyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate
SMILESCOC(=O)[C@](NS(=O)(=O)c1ccccc1)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C15H15F3N2O4S/c1-20-10-6-9-12(20)14(13(21)24-2,15(16,17)18)19-25(22,23)11-7-4-3-5-8-11/h3-10,19H,1-2H3/t14-/m1/s1
InChIKeyBYPZUZMNNNFHKW-CQSZACIVSA-N
MW376.36 g/mol
LogP1.93
Rot. Bonds5

About methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate

methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate (PubChem CID 57362478) has the molecular formula C15H15F3N2O4S and a molecular weight of 376.36 g/mol. Its IUPAC name is methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate
PubChem CID57362478
Molecular FormulaC15H15F3N2O4S
Molecular Weight376.36 g/mol
Exact Mass376.07
IUPAC Namemethyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate
SMILESCOC(=O)[C@](NS(=O)(=O)c1ccccc1)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C15H15F3N2O4S/c1-20-10-6-9-12(20)14(13(21)24-2,15(16,17)18)19-25(22,23)11-7-4-3-5-8-11/h3-10,19H,1-2H3/t14-/m1/s1
InChIKeyBYPZUZMNNNFHKW-CQSZACIVSA-N
XLogP1.93
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate?
The IUPAC name of methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate (CID 57362478) is methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate?
The canonical SMILES for methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate is COC(=O)[C@](NS(=O)(=O)c1ccccc1)(c1cccn1C)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate?
The InChIKey is BYPZUZMNNNFHKW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15F3N2O4S/c1-20-10-6-9-12(20)14(13(21)24-2,15(16,17)18)19-25(22,23)11-7-4-3-5-8-11/h3-10,19H,1-2H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate?
methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate has a molecular weight of 376.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate is sourced from PubChem (CID 57362478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).