2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

C19H25N5O4S — CID 56542726

IUPAC2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCC1(C)C(=O)NCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C19H25N5O4S/c1-19(2)18(26)21-7-8-23(19)14-17(25)22-9-11-24(12-10-22)29(27,28)16-6-4-3-5-15(16)13-20/h3-6H,7-12,14H2,1-2H3,(H,21,26)
InChIKeyNRPDOHBYJJFRMG-UHFFFAOYSA-N
MW419.51 g/mol
LogP-0.40
Rot. Bonds4

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

2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 56542726) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID56542726
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCC1(C)C(=O)NCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C19H25N5O4S/c1-19(2)18(26)21-7-8-23(19)14-17(25)22-9-11-24(12-10-22)29(27,28)16-6-4-3-5-15(16)13-20/h3-6H,7-12,14H2,1-2H3,(H,21,26)
InChIKeyNRPDOHBYJJFRMG-UHFFFAOYSA-N
XLogP-0.40
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 30879579
2-[4-[3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26004165
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
3,3-dimethyl-4-phenacylpiperazin-2-one
CID 55217276
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 56542726) is 2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is CC1(C)C(=O)NCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is NRPDOHBYJJFRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-19(2)18(26)21-7-8-23(19)14-17(25)22-9-11-24(12-10-22)29(27,28)16-6-4-3-5-15(16)13-20/h3-6H,7-12,14H2,1-2H3,(H,21,26).
What are the key properties of 2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 419.51 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 56542726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).