N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

C28H24FN3O5S — CID 122696120

IUPACN-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(COc2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1
InChIInChI=1S/C28H24FN3O5S/c29-23-10-11-26-22(14-23)15-27(37-26)38(34,35)32-12-2-5-25(32)28(33)31-17-21-3-1-4-24(13-21)36-18-20-8-6-19(16-30)7-9-20/h1,3-4,6-11,13-15,25H,2,5,12,17-18H2,(H,31,33)
InChIKeyZWISJHATWQQMBL-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.49
Rot. Bonds8

About N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 122696120) has the molecular formula C28H24FN3O5S and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID122696120
Molecular FormulaC28H24FN3O5S
Molecular Weight533.58 g/mol
Exact Mass533.14
IUPAC NameN-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(COc2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1
InChIInChI=1S/C28H24FN3O5S/c29-23-10-11-26-22(14-23)15-27(37-26)38(34,35)32-12-2-5-25(32)28(33)31-17-21-3-1-4-24(13-21)36-18-20-8-6-19(16-30)7-9-20/h1,3-4,6-11,13-15,25H,2,5,12,17-18H2,(H,31,33)
InChIKeyZWISJHATWQQMBL-UHFFFAOYSA-N
XLogP4.49
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 122696120) is N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is N#Cc1ccc(COc2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1.
What is the InChIKey of N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is ZWISJHATWQQMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5S/c29-23-10-11-26-22(14-23)15-27(37-26)38(34,35)32-12-2-5-25(32)28(33)31-17-21-3-1-4-24(13-21)36-18-20-8-6-19(16-30)7-9-20/h1,3-4,6-11,13-15,25H,2,5,12,17-18H2,(H,31,33).
What are the key properties of N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-cyanophenyl)methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).