4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile

C16H21N3O3S — CID 9264811

IUPAC4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C16H21N3O3S/c17-12-14-3-5-16(6-4-14)23(20,21)19-9-7-18(8-10-19)13-15-2-1-11-22-15/h3-6,15H,1-2,7-11,13H2/t15-/m0/s1
InChIKeyFOZAGFRMRAOFCE-HNNXBMFYSA-N
MW335.43 g/mol
LogP1.04
Rot. Bonds4

About 4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 9264811) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID9264811
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C16H21N3O3S/c17-12-14-3-5-16(6-4-14)23(20,21)19-9-7-18(8-10-19)13-15-2-1-11-22-15/h3-6,15H,1-2,7-11,13H2/t15-/m0/s1
InChIKeyFOZAGFRMRAOFCE-HNNXBMFYSA-N
XLogP1.04
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 47034057
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 4118030
1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine
CID 60639718
4-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]sulfonylmorpholine
CID 9333066
4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 55415210
4-cyano-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 60723752
3-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
CID 122337124
1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine
CID 9289045
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55509949
1-(chloromethylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
CID 63666798

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 9264811) is 4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1.
What is the InChIKey of 4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is FOZAGFRMRAOFCE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c17-12-14-3-5-16(6-4-14)23(20,21)19-9-7-18(8-10-19)13-15-2-1-11-22-15/h3-6,15H,1-2,7-11,13H2/t15-/m0/s1.
What are the key properties of 4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 335.43 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9264811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).