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

C21H18N4O4S — CID 1244069

IUPAC3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2)n1
InChIInChI=1S/C21H18N4O4S/c1-13-11-12-22-21(23-13)25-30(27,28)16-9-7-15(8-10-16)24-20(26)19-14(2)17-5-3-4-6-18(17)29-19/h3-12H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyXHLAQHNAJRQGDU-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.89
Rot. Bonds5

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

3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 1244069) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide
PubChem CID1244069
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2)n1
InChIInChI=1S/C21H18N4O4S/c1-13-11-12-22-21(23-13)25-30(27,28)16-9-7-15(8-10-16)24-20(26)19-14(2)17-5-3-4-6-18(17)29-19/h3-12H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyXHLAQHNAJRQGDU-UHFFFAOYSA-N
XLogP3.89
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide (CID 1244069) is 3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2)n1.
What is the InChIKey of 3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is XHLAQHNAJRQGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-13-11-12-22-21(23-13)25-30(27,28)16-9-7-15(8-10-16)24-20(26)19-14(2)17-5-3-4-6-18(17)29-19/h3-12H,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide?
3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1244069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).