2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

C23H23N3O4S — CID 27806892

IUPAC2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)coc2c1C
InChIInChI=1S/C23H23N3O4S/c1-16-7-8-20-19(15-30-23(20)17(16)2)13-22(27)25-9-11-26(12-10-25)31(28,29)21-6-4-3-5-18(21)14-24/h3-8,15H,9-13H2,1-2H3
InChIKeyBGINSNBSZMZSIQ-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.00
Rot. Bonds4

About 2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 27806892) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID27806892
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)coc2c1C
InChIInChI=1S/C23H23N3O4S/c1-16-7-8-20-19(15-30-23(20)17(16)2)13-22(27)25-9-11-26(12-10-25)31(28,29)21-6-4-3-5-18(21)14-24/h3-8,15H,9-13H2,1-2H3
InChIKeyBGINSNBSZMZSIQ-UHFFFAOYSA-N
XLogP3.00
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
1-(4-acetylpiperazin-1-yl)-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
CID 27258718
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17488169
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 23804650
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 45433563
[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8921391
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219
2-[4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110396125
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 27806892) is 2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)coc2c1C.
What is the InChIKey of 2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is BGINSNBSZMZSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-16-7-8-20-19(15-30-23(20)17(16)2)13-22(27)25-9-11-26(12-10-25)31(28,29)21-6-4-3-5-18(21)14-24/h3-8,15H,9-13H2,1-2H3.
What are the key properties of 2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 437.52 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 27806892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).