2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile

C25H31N5O3S — CID 4839964

IUPAC2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C25H31N5O3S/c1-21(25(31)29-13-11-27(12-14-29)20-22-7-3-2-4-8-22)28-15-17-30(18-16-28)34(32,33)24-10-6-5-9-23(24)19-26/h2-10,21H,11-18,20H2,1H3
InChIKeyPCZQDPZKLJSKBS-UHFFFAOYSA-N
MW481.62 g/mol
LogP1.60
Rot. Bonds6

About 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4839964) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4839964
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCC(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C25H31N5O3S/c1-21(25(31)29-13-11-27(12-14-29)20-22-7-3-2-4-8-22)28-15-17-30(18-16-28)34(32,33)24-10-6-5-9-23(24)19-26/h2-10,21H,11-18,20H2,1H3
InChIKeyPCZQDPZKLJSKBS-UHFFFAOYSA-N
XLogP1.60
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile with MolForge

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Related Compounds

2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]propanamide
CID 110750534
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 41153208
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286682
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 31376382
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 27253011
2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46587183
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 24679878

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile (CID 4839964) is 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile is CC(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is PCZQDPZKLJSKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-21(25(31)29-13-11-27(12-14-29)20-22-7-3-2-4-8-22)28-15-17-30(18-16-28)34(32,33)24-10-6-5-9-23(24)19-26/h2-10,21H,11-18,20H2,1H3.
What are the key properties of 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 481.62 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4839964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).