4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile

C17H24N4O3S — CID 3712210

IUPAC4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(CCN3CCOCC3)CC2)cc1
InChIInChI=1S/C17H24N4O3S/c18-15-16-1-3-17(4-2-16)25(22,23)21-9-7-19(8-10-21)5-6-20-11-13-24-14-12-20/h1-4H,5-14H2
InChIKeyJZVVBEJSHCVYQH-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.20
Rot. Bonds5

About 4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 3712210) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID3712210
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(CCN3CCOCC3)CC2)cc1
InChIInChI=1S/C17H24N4O3S/c18-15-16-1-3-17(4-2-16)25(22,23)21-9-7-19(8-10-21)5-6-20-11-13-24-14-12-20/h1-4H,5-14H2
InChIKeyJZVVBEJSHCVYQH-UHFFFAOYSA-N
XLogP0.20
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9264811
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
4-[4-[[(4S)-4-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-1-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 25442670
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 112797113
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545215
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
1-(4-cyanophenyl)-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 55570525
2-methyl-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylaniline
CID 58962640
4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26668230
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 3712210) is 4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(CCN3CCOCC3)CC2)cc1.
What is the InChIKey of 4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JZVVBEJSHCVYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c18-15-16-1-3-17(4-2-16)25(22,23)21-9-7-19(8-10-21)5-6-20-11-13-24-14-12-20/h1-4H,5-14H2.
What are the key properties of 4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 364.47 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 3712210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).