1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C21H18ClF3N2O4S — CID 122696128

IUPAC1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccc1Cl)C1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H18ClF3N2O4S/c22-16-8-7-15(21(23,24)25)10-14(16)12-26-20(28)17-5-3-9-27(17)32(29,30)19-11-13-4-1-2-6-18(13)31-19/h1-2,4,6-8,10-11,17H,3,5,9,12H2,(H,26,28)
InChIKeyFGHAZMJRRBCJMU-UHFFFAOYSA-N
MW486.90 g/mol
LogP4.57
Rot. Bonds5

About 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122696128) has the molecular formula C21H18ClF3N2O4S and a molecular weight of 486.90 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122696128
Molecular FormulaC21H18ClF3N2O4S
Molecular Weight486.90 g/mol
Exact Mass486.06
IUPAC Name1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccc1Cl)C1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C21H18ClF3N2O4S/c22-16-8-7-15(21(23,24)25)10-14(16)12-26-20(28)17-5-3-9-27(17)32(29,30)19-11-13-4-1-2-6-18(13)31-19/h1-2,4,6-8,10-11,17H,3,5,9,12H2,(H,26,28)
InChIKeyFGHAZMJRRBCJMU-UHFFFAOYSA-N
XLogP4.57
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)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 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122696128) is 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(C(F)(F)F)ccc1Cl)C1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FGHAZMJRRBCJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4S/c22-16-8-7-15(21(23,24)25)10-14(16)12-26-20(28)17-5-3-9-27(17)32(29,30)19-11-13-4-1-2-6-18(13)31-19/h1-2,4,6-8,10-11,17H,3,5,9,12H2,(H,26,28).
What are the key properties of 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 486.90 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylsulfonyl)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).