4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile

C22H28N4O5S — CID 55415210

IUPAC4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)C4CCCO4)CC3)CC2)cc1
InChIInChI=1S/C22H28N4O5S/c23-16-17-3-5-19(6-4-17)32(29,30)26-9-7-18(8-10-26)21(27)24-11-13-25(14-12-24)22(28)20-2-1-15-31-20/h3-6,18,20H,1-2,7-15H2
InChIKeyVQGJQTFGZMAEIO-UHFFFAOYSA-N
MW460.56 g/mol
LogP0.81
Rot. Bonds4

About 4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile

4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 55415210) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID55415210
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)C4CCCO4)CC3)CC2)cc1
InChIInChI=1S/C22H28N4O5S/c23-16-17-3-5-19(6-4-17)32(29,30)26-9-7-18(8-10-26)21(27)24-11-13-25(14-12-24)22(28)20-2-1-15-31-20/h3-6,18,20H,1-2,7-15H2
InChIKeyVQGJQTFGZMAEIO-UHFFFAOYSA-N
XLogP0.81
TPSA111.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 55330043
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 55451032
[(2S)-oxolan-2-yl]-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26776175
[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51983158
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466
[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55330456
4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9264811
[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55346931
cyclooctyl-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methanone
CID 97216636
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 55344290
4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 41143637

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile (CID 55415210) is 4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)C4CCCO4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is VQGJQTFGZMAEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c23-16-17-3-5-19(6-4-17)32(29,30)26-9-7-18(8-10-26)21(27)24-11-13-25(14-12-24)22(28)20-2-1-15-31-20/h3-6,18,20H,1-2,7-15H2.
What are the key properties of 4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile?
4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 460.56 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55415210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).