5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide

C21H17FN4O4S — CID 986542

IUPAC5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)n1
InChIInChI=1S/C21H17FN4O4S/c1-12-9-10-23-21(24-12)26-31(28,29)16-6-4-15(5-7-16)25-20(27)19-13(2)17-11-14(22)3-8-18(17)30-19/h3-11H,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyVHJLSHWRIKASHX-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.03
Rot. Bonds5

About 5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide

5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 986542) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide
PubChem CID986542
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Name5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)n1
InChIInChI=1S/C21H17FN4O4S/c1-12-9-10-23-21(24-12)26-31(28,29)16-6-4-15(5-7-16)25-20(27)19-13(2)17-11-14(22)3-8-18(17)30-19/h3-11H,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyVHJLSHWRIKASHX-UHFFFAOYSA-N
XLogP4.03
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzofuran-2-carboxamide
CID 46886504
N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917631
4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917633
US10626112, Example 224
CID 122685628
US10626112, Example 90
CID 122696010
3-methyl-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-1-benzofuran-2-carboxamide
CID 1244069
6,8-dimethyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 1969137
2-(5-methoxy-1-benzofuran-3-yl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}acetamide
CID 16013976
2-ethoxy-N-{2-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1-benzofuran-3-yl}acetamide
CID 20925932
2-methyl-N-{2-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-1-benzofuran-3-yl}propanamide
CID 20926108
1-[5-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-benzofuran-2-yl]-ethanone
CID 44353870
1-[5-[[4-(4-Piperazin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]ethanone
CID 73345802

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide (CID 986542) is 5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)n1.
What is the InChIKey of 5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is VHJLSHWRIKASHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c1-12-9-10-23-21(24-12)26-31(28,29)16-6-4-15(5-7-16)25-20(27)19-13(2)17-11-14(22)3-8-18(17)30-19/h3-11H,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of 5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide?
5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 986542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).