2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide

C29H22F4N4O4S — CID 122685652

IUPAC2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1
InChIInChI=1S/C29H22F4N4O4S/c30-23-7-9-26-21(12-23)14-28(41-26)42(39,40)37(17-19-4-2-1-3-5-19)18-27(38)36-16-24-13-20(10-11-34-24)25-8-6-22(15-35-25)29(31,32)33/h1-15H,16-18H2,(H,36,38)
InChIKeyIMHBXIBWYIFBEH-UHFFFAOYSA-N
MW598.58 g/mol
LogP5.55
Rot. Bonds9

About 2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide

2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide (PubChem CID 122685652) has the molecular formula C29H22F4N4O4S and a molecular weight of 598.58 g/mol. Its IUPAC name is 2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide
PubChem CID122685652
Molecular FormulaC29H22F4N4O4S
Molecular Weight598.58 g/mol
Exact Mass598.13
IUPAC Name2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1
InChIInChI=1S/C29H22F4N4O4S/c30-23-7-9-26-21(12-23)14-28(41-26)42(39,40)37(17-19-4-2-1-3-5-19)18-27(38)36-16-24-13-20(10-11-34-24)25-8-6-22(15-35-25)29(31,32)33/h1-15H,16-18H2,(H,36,38)
InChIKeyIMHBXIBWYIFBEH-UHFFFAOYSA-N
XLogP5.55
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-6-(2,4-difluorophenoxy)-5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)pyridine-3-sulfonamide
CID 139341726
6-(2,4-difluorophenoxy)-N,N-dimethyl-5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)pyridine-3-sulfonamide
CID 139341727
US10626112, Example 224
CID 122685628
US10626112, Example 223
CID 122685825
US10626112, Example 89
CID 122696009
US10626112, Example 90
CID 122696010
US10626112, Example 128
CID 122696014
US10626112, Example 129
CID 122696016
US10626112, Example 88
CID 122696038
US10626112, Example 133
CID 122696045
US10626112, Example 98
CID 122696046
US10626112, Example 138
CID 137146045

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide (CID 122685652) is 2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1.
What is the InChIKey of 2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide?
The InChIKey is IMHBXIBWYIFBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N4O4S/c30-23-7-9-26-21(12-23)14-28(41-26)42(39,40)37(17-19-4-2-1-3-5-19)18-27(38)36-16-24-13-20(10-11-34-24)25-8-6-22(15-35-25)29(31,32)33/h1-15H,16-18H2,(H,36,38).
What are the key properties of 2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide?
2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide has a molecular weight of 598.58 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]amino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 122685652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).