2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile

C18H24N4O3S — CID 97151276

IUPAC2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile
SMILESCN1CC[C@@]2(CCC1=O)CN(S(=O)(=O)c1ccccc1C#N)CCN2C
InChIInChI=1S/C18H24N4O3S/c1-20-10-9-18(8-7-17(20)23)14-22(12-11-21(18)2)26(24,25)16-6-4-3-5-15(16)13-19/h3-6H,7-12,14H2,1-2H3/t18-/m0/s1
InChIKeyUREBXPUNYRXZCI-SFHVURJKSA-N
MW376.48 g/mol
LogP0.88
Rot. Bonds2

About 2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile

2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile (PubChem CID 97151276) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile
PubChem CID97151276
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile
SMILESCN1CC[C@@]2(CCC1=O)CN(S(=O)(=O)c1ccccc1C#N)CCN2C
InChIInChI=1S/C18H24N4O3S/c1-20-10-9-18(8-7-17(20)23)14-22(12-11-21(18)2)26(24,25)16-6-4-3-5-15(16)13-19/h3-6H,7-12,14H2,1-2H3/t18-/m0/s1
InChIKeyUREBXPUNYRXZCI-SFHVURJKSA-N
XLogP0.88
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile?
The IUPAC name of 2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile (CID 97151276) is 2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile?
The canonical SMILES for 2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile is CN1CC[C@@]2(CCC1=O)CN(S(=O)(=O)c1ccccc1C#N)CCN2C.
What is the InChIKey of 2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile?
The InChIKey is UREBXPUNYRXZCI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-20-10-9-18(8-7-17(20)23)14-22(12-11-21(18)2)26(24,25)16-6-4-3-5-15(16)13-19/h3-6H,7-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile?
2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile has a molecular weight of 376.48 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 97151276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).