4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile

C19H29N3O3S — CID 86936868

IUPAC4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile
SMILESCCCCCS(=O)(=O)N1CCN(CCCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H29N3O3S/c1-2-3-4-16-26(23,24)22-13-11-21(12-14-22)10-5-15-25-19-8-6-18(17-20)7-9-19/h6-9H,2-5,10-16H2,1H3
InChIKeyOQWKGZVSYFZDAF-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.46
Rot. Bonds10

About 4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile

4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile (PubChem CID 86936868) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile
PubChem CID86936868
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile
SMILESCCCCCS(=O)(=O)N1CCN(CCCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H29N3O3S/c1-2-3-4-16-26(23,24)22-13-11-21(12-14-22)10-5-15-25-19-8-6-18(17-20)7-9-19/h6-9H,2-5,10-16H2,1H3
InChIKeyOQWKGZVSYFZDAF-UHFFFAOYSA-N
XLogP2.46
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
CID 113081083
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
4-decoxybenzonitrile
CID 19021371
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
4-[4-[3-(4-cyanophenoxy)propyl]piperazin-1-yl]benzenesulfonamide
CID 78896382
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
CID 68994874
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile (CID 86936868) is 4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile is CCCCCS(=O)(=O)N1CCN(CCCOc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile?
The InChIKey is OQWKGZVSYFZDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-2-3-4-16-26(23,24)22-13-11-21(12-14-22)10-5-15-25-19-8-6-18(17-20)7-9-19/h6-9H,2-5,10-16H2,1H3.
What are the key properties of 4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile?
4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile has a molecular weight of 379.53 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-pentylsulfonylpiperazin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 86936868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).