4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile

C25H30N4O3S — CID 43003153

IUPAC4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H30N4O3S/c1-20-5-10-23(33(31,32)29-11-3-2-4-12-29)17-24(20)25(30)28-15-13-27(14-16-28)19-22-8-6-21(18-26)7-9-22/h5-10,17H,2-4,11-16,19H2,1H3
InChIKeyCXJRDZMHANMBRO-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.00
Rot. Bonds5

About 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 43003153) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID43003153
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H30N4O3S/c1-20-5-10-23(33(31,32)29-11-3-2-4-12-29)17-24(20)25(30)28-15-13-27(14-16-28)19-22-8-6-21(18-26)7-9-22/h5-10,17H,2-4,11-16,19H2,1H3
InChIKeyCXJRDZMHANMBRO-UHFFFAOYSA-N
XLogP3.00
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 28590360
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 46427100
3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide
CID 55368190
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991746
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455914
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile (CID 43003153) is 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is CXJRDZMHANMBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-20-5-10-23(33(31,32)29-11-3-2-4-12-29)17-24(20)25(30)28-15-13-27(14-16-28)19-22-8-6-21(18-26)7-9-22/h5-10,17H,2-4,11-16,19H2,1H3.
What are the key properties of 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 466.61 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 43003153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).