(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide

C29H25F3N2O4S — CID 122685731

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(/C=C/c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C29H25F3N2O4S/c30-29(31,32)24-14-12-20(13-15-24)10-11-21-5-3-6-22(17-21)19-33-28(35)25-8-4-16-34(25)39(36,37)27-18-23-7-1-2-9-26(23)38-27/h1-3,5-7,9-15,17-18,25H,4,8,16,19H2,(H,33,35)/b11-10+/t25-/m0/s1
InChIKeyQSSORBCCUODMRI-VSFTXHECSA-N
MW554.59 g/mol
LogP6.09
Rot. Bonds7

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685731) has the molecular formula C29H25F3N2O4S and a molecular weight of 554.59 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685731
Molecular FormulaC29H25F3N2O4S
Molecular Weight554.59 g/mol
Exact Mass554.15
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(/C=C/c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C29H25F3N2O4S/c30-29(31,32)24-14-12-20(13-15-24)10-11-21-5-3-6-22(17-21)19-33-28(35)25-8-4-16-34(25)39(36,37)27-18-23-7-1-2-9-26(23)38-27/h1-3,5-7,9-15,17-18,25H,4,8,16,19H2,(H,33,35)/b11-10+/t25-/m0/s1
InChIKeyQSSORBCCUODMRI-VSFTXHECSA-N
XLogP6.09
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685731) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(/C=C/c2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QSSORBCCUODMRI-VSFTXHECSA-N. The full InChI is InChI=1S/C29H25F3N2O4S/c30-29(31,32)24-14-12-20(13-15-24)10-11-21-5-3-6-22(17-21)19-33-28(35)25-8-4-16-34(25)39(36,37)27-18-23-7-1-2-9-26(23)38-27/h1-3,5-7,9-15,17-18,25H,4,8,16,19H2,(H,33,35)/b11-10+/t25-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 554.59 g/mol, XLogP of 6.09, 7 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-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).