4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile

C14H17N3O3S — CID 27329910

IUPAC4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C14H17N3O3S/c1-2-14(18)16-7-9-17(10-8-16)21(19,20)13-5-3-12(11-15)4-6-13/h3-6H,2,7-10H2,1H3
InChIKeyQOBMYDOMELGQOU-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.80
Rot. Bonds3

About 4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile

4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 27329910) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID27329910
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C14H17N3O3S/c1-2-14(18)16-7-9-17(10-8-16)21(19,20)13-5-3-12(11-15)4-6-13/h3-6H,2,7-10H2,1H3
InChIKeyQOBMYDOMELGQOU-UHFFFAOYSA-N
XLogP0.80
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-cyclopentylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329941
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55838179
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 18120074
1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
4-(4-cyanophenyl)sulfonyl-N-heptan-2-ylpiperazine-1-carboxamide
CID 51326011
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330276

Frequently Asked Questions

What is the IUPAC name of 4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile (CID 27329910) is 4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile is CCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is QOBMYDOMELGQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-14(18)16-7-9-17(10-8-16)21(19,20)13-5-3-12(11-15)4-6-13/h3-6H,2,7-10H2,1H3.
What are the key properties of 4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile?
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 307.38 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 27329910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).