3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide

C22H24N2O4S — CID 3865240

IUPAC3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)oc2ccccc12
InChIInChI=1S/C22H24N2O4S/c1-15-6-5-13-24(14-15)29(26,27)18-11-9-17(10-12-18)23-22(25)21-16(2)19-7-3-4-8-20(19)28-21/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,23,25)
InChIKeyQCQJHLLQGNCDJY-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.41
Rot. Bonds4

About 3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide

3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide (PubChem CID 3865240) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide
PubChem CID3865240
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)oc2ccccc12
InChIInChI=1S/C22H24N2O4S/c1-15-6-5-13-24(14-15)29(26,27)18-11-9-17(10-12-18)23-22(25)21-16(2)19-7-3-4-8-20(19)28-21/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,23,25)
InChIKeyQCQJHLLQGNCDJY-UHFFFAOYSA-N
XLogP4.41
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide (CID 3865240) is 3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is QCQJHLLQGNCDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15-6-5-13-24(14-15)29(26,27)18-11-9-17(10-12-18)23-22(25)21-16(2)19-7-3-4-8-20(19)28-21/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,23,25).
What are the key properties of 3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide?
3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3865240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).