4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile

C19H25N3O4S — CID 91910562

IUPAC4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
SMILESCOCC1CN(C(C)=O)CC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C19H25N3O4S/c1-15(23)21-12-17(13-26-2)19(14-21)7-9-22(10-8-19)27(24,25)18-5-3-16(11-20)4-6-18/h3-6,17H,7-10,12-14H2,1-2H3
InChIKeyDIDYZTMLXTZXJM-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.45
Rot. Bonds4

About 4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile

4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile (PubChem CID 91910562) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
PubChem CID91910562
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile
SMILESCOCC1CN(C(C)=O)CC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2
InChIInChI=1S/C19H25N3O4S/c1-15(23)21-12-17(13-26-2)19(14-21)7-9-22(10-8-19)27(24,25)18-5-3-16(11-20)4-6-18/h3-6,17H,7-10,12-14H2,1-2H3
InChIKeyDIDYZTMLXTZXJM-UHFFFAOYSA-N
XLogP1.45
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile (CID 91910562) is 4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile is COCC1CN(C(C)=O)CC12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
The InChIKey is DIDYZTMLXTZXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-15(23)21-12-17(13-26-2)19(14-21)7-9-22(10-8-19)27(24,25)18-5-3-16(11-20)4-6-18/h3-6,17H,7-10,12-14H2,1-2H3.
What are the key properties of 4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile?
4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile has a molecular weight of 391.49 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-acetyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 91910562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).