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

C26H22ClFN2O4S — CID 122696051

IUPACN-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(Cl)cc2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H22ClFN2O4S/c27-21-8-6-18(7-9-21)19-4-1-3-17(13-19)16-29-26(31)23-5-2-12-30(23)35(32,33)25-15-20-14-22(28)10-11-24(20)34-25/h1,3-4,6-11,13-15,23H,2,5,12,16H2,(H,29,31)
InChIKeyASPJPVUSVGLCMI-UHFFFAOYSA-N
MW512.99 g/mol
LogP5.36
Rot. Bonds6

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

N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 122696051) has the molecular formula C26H22ClFN2O4S and a molecular weight of 512.99 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID122696051
Molecular FormulaC26H22ClFN2O4S
Molecular Weight512.99 g/mol
Exact Mass512.10
IUPAC NameN-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(Cl)cc2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H22ClFN2O4S/c27-21-8-6-18(7-9-21)19-4-1-3-17(13-19)16-29-26(31)23-5-2-12-30(23)35(32,33)25-15-20-14-22(28)10-11-24(20)34-25/h1,3-4,6-11,13-15,23H,2,5,12,16H2,(H,29,31)
InChIKeyASPJPVUSVGLCMI-UHFFFAOYSA-N
XLogP5.36
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzofuran-2-ylmethyl)-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 54583681
US10626112, Example 158
CID 122695955
US10626112, Example 157
CID 122696018
US10626112, Example 11
CID 122696120
US10626112, Example 61
CID 122685614
US10626112, Example 165
CID 122685618
US10626112, Example 30
CID 122685635
US10626112, Example 324
CID 122685656
US10626112, Example 321
CID 122685672
US10626112, Example 299
CID 122685692
US10626112, Example 74
CID 122685705
US10626112, Example 76
CID 122685711

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 122696051) is N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(-c2ccc(Cl)cc2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is ASPJPVUSVGLCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O4S/c27-21-8-6-18(7-9-21)19-4-1-3-17(13-19)16-29-26(31)23-5-2-12-30(23)35(32,33)25-15-20-14-22(28)10-11-24(20)34-25/h1,3-4,6-11,13-15,23H,2,5,12,16H2,(H,29,31).
What are the key properties of N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 512.99 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).