N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide

C30H32N2O4S — CID 18861350

IUPACN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide
SMILESCc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)coc2c1
InChIInChI=1S/C30H32N2O4S/c1-21-16-22(2)30-25(20-36-28(30)17-21)19-29(33)31-26-8-10-27(11-9-26)37(34,35)32-14-12-24(13-15-32)18-23-6-4-3-5-7-23/h3-11,16-17,20,24H,12-15,18-19H2,1-2H3,(H,31,33)
InChIKeyWLCYFSJKHLXWTP-UHFFFAOYSA-N
MW516.66 g/mol
LogP5.87
Rot. Bonds7

About N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide

N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide (PubChem CID 18861350) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide
PubChem CID18861350
Molecular FormulaC30H32N2O4S
Molecular Weight516.66 g/mol
Exact Mass516.21
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide
SMILESCc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)coc2c1
InChIInChI=1S/C30H32N2O4S/c1-21-16-22(2)30-25(20-36-28(30)17-21)19-29(33)31-26-8-10-27(11-9-26)37(34,35)32-14-12-24(13-15-32)18-23-6-4-3-5-7-23/h3-11,16-17,20,24H,12-15,18-19H2,1-2H3,(H,31,33)
InChIKeyWLCYFSJKHLXWTP-UHFFFAOYSA-N
XLogP5.87
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide
CID 18861351
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 41368529
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide
CID 18860774
N-[(2S)-1-[4-(4-benzylpiperidin-1-yl)sulfonylanilino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 26007431
N-[4-(benzylsulfamoyl)phenyl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806054
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 108806045
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 55875990
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 3342078
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide
CID 55774121
2-benzo[e][1]benzofuran-1-yl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 18860776
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 18861536
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 26906391

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide (CID 18861350) is N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide is Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)cc3)coc2c1.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide?
The InChIKey is WLCYFSJKHLXWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-21-16-22(2)30-25(20-36-28(30)17-21)19-29(33)31-26-8-10-27(11-9-26)37(34,35)32-14-12-24(13-15-32)18-23-6-4-3-5-7-23/h3-11,16-17,20,24H,12-15,18-19H2,1-2H3,(H,31,33).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide?
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide has a molecular weight of 516.66 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 18861350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).