2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

C25H28N4O5S — CID 55630194

IUPAC2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)COc3ccccc3)CC2)CC1
InChIInChI=1S/C25H28N4O5S/c26-18-21-6-4-5-9-23(21)35(32,33)29-16-14-28(15-17-29)25(31)20-10-12-27(13-11-20)24(30)19-34-22-7-2-1-3-8-22/h1-9,20H,10-17,19H2
InChIKeyWNQQFTLLYLOXQR-UHFFFAOYSA-N
MW496.59 g/mol
LogP1.71
Rot. Bonds6

About 2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 55630194) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID55630194
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)COc3ccccc3)CC2)CC1
InChIInChI=1S/C25H28N4O5S/c26-18-21-6-4-5-9-23(21)35(32,33)29-16-14-28(15-17-29)25(31)20-10-12-27(13-11-20)24(30)19-34-22-7-2-1-3-8-22/h1-9,20H,10-17,19H2
InChIKeyWNQQFTLLYLOXQR-UHFFFAOYSA-N
XLogP1.71
TPSA111.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
2-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 8868910
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591
1-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 119166473
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
N-(2-cyanophenyl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 110673965
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 60579640

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 55630194) is 2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)COc3ccccc3)CC2)CC1.
What is the InChIKey of 2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is WNQQFTLLYLOXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c26-18-21-6-4-5-9-23(21)35(32,33)29-16-14-28(15-17-29)25(31)20-10-12-27(13-11-20)24(30)19-34-22-7-2-1-3-8-22/h1-9,20H,10-17,19H2.
What are the key properties of 2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 496.59 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55630194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).