(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C21H19F3N2O5S — CID 122685883

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H19F3N2O5S/c22-21(23,24)31-18-10-4-2-7-15(18)13-25-20(27)16-8-5-11-26(16)32(28,29)19-12-14-6-1-3-9-17(14)30-19/h1-4,6-7,9-10,12,16H,5,8,11,13H2,(H,25,27)/t16-/m0/s1
InChIKeyJGQKWZMHQCGWJY-INIZCTEOSA-N
MW468.45 g/mol
LogP3.80
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685883) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685883
Molecular FormulaC21H19F3N2O5S
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H19F3N2O5S/c22-21(23,24)31-18-10-4-2-7-15(18)13-25-20(27)16-8-5-11-26(16)32(28,29)19-12-14-6-1-3-9-17(14)30-19/h1-4,6-7,9-10,12,16H,5,8,11,13H2,(H,25,27)/t16-/m0/s1
InChIKeyJGQKWZMHQCGWJY-INIZCTEOSA-N
XLogP3.80
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide 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 (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685883) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is JGQKWZMHQCGWJY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c22-21(23,24)31-18-10-4-2-7-15(18)13-25-20(27)16-8-5-11-26(16)32(28,29)19-12-14-6-1-3-9-17(14)30-19/h1-4,6-7,9-10,12,16H,5,8,11,13H2,(H,25,27)/t16-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 468.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).