4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile

C17H21N3O3S — CID 97412488

IUPAC4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile
SMILESCCN1C(=O)CCC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C17H21N3O3S/c1-2-20-16(21)7-8-17(20)9-11-19(12-10-17)24(22,23)15-5-3-14(13-18)4-6-15/h3-6H,2,7-12H2,1H3
InChIKeyGRAZBLIWWXIFKF-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.72
Rot. Bonds3

About 4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile

4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile (PubChem CID 97412488) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile
PubChem CID97412488
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile
SMILESCCN1C(=O)CCC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C17H21N3O3S/c1-2-20-16(21)7-8-17(20)9-11-19(12-10-17)24(22,23)15-5-3-14(13-18)4-6-15/h3-6H,2,7-12H2,1H3
InChIKeyGRAZBLIWWXIFKF-UHFFFAOYSA-N
XLogP1.72
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile
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4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
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4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
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4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369485
(5S)-9-(4-fluorophenyl)sulfonyl-1-methyl-1,9-diazaspiro[4.6]undecan-2-one
CID 97484696
4-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylbenzonitrile
CID 102743888
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
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4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156856759
4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63161345

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile?
The IUPAC name of 4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile (CID 97412488) is 4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile?
The canonical SMILES for 4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile is CCN1C(=O)CCC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile?
The InChIKey is GRAZBLIWWXIFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-20-16(21)7-8-17(20)9-11-19(12-10-17)24(22,23)15-5-3-14(13-18)4-6-15/h3-6H,2,7-12H2,1H3.
What are the key properties of 4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile?
4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile has a molecular weight of 347.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 97412488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).