(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide

C26H23FN2O4S — CID 122685728

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H23FN2O4S/c27-22-13-11-20(12-14-22)19-9-7-18(8-10-19)17-28-26(30)23-5-3-15-29(23)34(31,32)25-16-21-4-1-2-6-24(21)33-25/h1-2,4,6-14,16,23H,3,5,15,17H2,(H,28,30)/t23-/m0/s1
InChIKeyDOSBIZIIZNVJAR-QHCPKHFHSA-N
MW478.55 g/mol
LogP4.71
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685728) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685728
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H23FN2O4S/c27-22-13-11-20(12-14-22)19-9-7-18(8-10-19)17-28-26(30)23-5-3-15-29(23)34(31,32)25-16-21-4-1-2-6-24(21)33-25/h1-2,4,6-14,16,23H,3,5,15,17H2,(H,28,30)/t23-/m0/s1
InChIKeyDOSBIZIIZNVJAR-QHCPKHFHSA-N
XLogP4.71
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685728) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DOSBIZIIZNVJAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c27-22-13-11-20(12-14-22)19-9-7-18(8-10-19)17-28-26(30)23-5-3-15-29(23)34(31,32)25-16-21-4-1-2-6-24(21)33-25/h1-2,4,6-14,16,23H,3,5,15,17H2,(H,28,30)/t23-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[4-(4-fluorophenyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).