4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile

C21H27N3O4S — CID 87054535

IUPAC4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCCC3)C3(CCOCC3)C2)cc1
InChIInChI=1S/C21H27N3O4S/c22-14-17-4-6-18(7-5-17)29(26,27)24-15-19(20(25)23-10-2-1-3-11-23)21(16-24)8-12-28-13-9-21/h4-7,19H,1-3,8-13,15-16H2
InChIKeyRWTXRATZASXUNJ-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.99
Rot. Bonds3

About 4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile

4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile (PubChem CID 87054535) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile
PubChem CID87054535
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCCC3)C3(CCOCC3)C2)cc1
InChIInChI=1S/C21H27N3O4S/c22-14-17-4-6-18(7-5-17)29(26,27)24-15-19(20(25)23-10-2-1-3-11-23)21(16-24)8-12-28-13-9-21/h4-7,19H,1-3,8-13,15-16H2
InChIKeyRWTXRATZASXUNJ-UHFFFAOYSA-N
XLogP1.99
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile (CID 87054535) is 4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCCC3)C3(CCOCC3)C2)cc1.
What is the InChIKey of 4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile?
The InChIKey is RWTXRATZASXUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c22-14-17-4-6-18(7-5-17)29(26,27)24-15-19(20(25)23-10-2-1-3-11-23)21(16-24)8-12-28-13-9-21/h4-7,19H,1-3,8-13,15-16H2.
What are the key properties of 4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile?
4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile has a molecular weight of 417.53 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(piperidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 87054535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).