4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile

C27H22N2O4S — CID 24730980

IUPAC4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)C3CCN(C(=O)c4ccc5occc5c4)CC3)cc2)cc1
InChIInChI=1S/C27H22N2O4S/c28-18-19-1-3-20(4-2-19)21-5-8-24(9-6-21)34(31,32)25-11-14-29(15-12-25)27(30)23-7-10-26-22(17-23)13-16-33-26/h1-10,13,16-17,25H,11-12,14-15H2
InChIKeyBNWQMPZUMMRKCF-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.05
Rot. Bonds4

About 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile

4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile (PubChem CID 24730980) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile
PubChem CID24730980
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)C3CCN(C(=O)c4ccc5occc5c4)CC3)cc2)cc1
InChIInChI=1S/C27H22N2O4S/c28-18-19-1-3-20(4-2-19)21-5-8-24(9-6-21)34(31,32)25-11-14-29(15-12-25)27(30)23-7-10-26-22(17-23)13-16-33-26/h1-10,13,16-17,25H,11-12,14-15H2
InChIKeyBNWQMPZUMMRKCF-UHFFFAOYSA-N
XLogP5.05
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzofuran-5-yl-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]methanone
CID 24730850
3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile
CID 71809004
(4-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197
(4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589559
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 67168519
[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-(1H-indol-6-yl)methanone
CID 90589712
[4-(benzenesulfonyl)piperidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 71808743
4-[4-[1-(3-methoxybenzoyl)piperidin-4-yl]oxyphenyl]benzonitrile
CID 24732831
(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591909
3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
CID 90593298
(2-ethyl-1,3-benzothiazol-6-yl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589684
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile?
The IUPAC name of 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile (CID 24730980) is 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile is N#Cc1ccc(-c2ccc(S(=O)(=O)C3CCN(C(=O)c4ccc5occc5c4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile?
The InChIKey is BNWQMPZUMMRKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c28-18-19-1-3-20(4-2-19)21-5-8-24(9-6-21)34(31,32)25-11-14-29(15-12-25)27(30)23-7-10-26-22(17-23)13-16-33-26/h1-10,13,16-17,25H,11-12,14-15H2.
What are the key properties of 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile?
4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile has a molecular weight of 470.55 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(1-benzofuran-5-carbonyl)piperidin-4-yl]sulfonylphenyl]benzonitrile is sourced from PubChem (CID 24730980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).