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

C18H24N4O3S — CID 97125888

IUPAC4-[[(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)c1ccc(C#N)cc1)CCN2C
InChIInChI=1S/C18H24N4O3S/c1-20-10-9-18(8-7-17(20)23)14-22(12-11-21(18)2)26(24,25)16-5-3-15(13-19)4-6-16/h3-6H,7-12,14H2,1-2H3/t18-/m0/s1
InChIKeyODPGSEIRZMZKEP-SFHVURJKSA-N
MW376.48 g/mol
LogP0.88
Rot. Bonds2

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

4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile (PubChem CID 97125888) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile
PubChem CID97125888
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name4-[[(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)c1ccc(C#N)cc1)CCN2C
InChIInChI=1S/C18H24N4O3S/c1-20-10-9-18(8-7-17(20)23)14-22(12-11-21(18)2)26(24,25)16-5-3-15(13-19)4-6-16/h3-6H,7-12,14H2,1-2H3/t18-/m0/s1
InChIKeyODPGSEIRZMZKEP-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

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

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Related Compounds

2-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile
CID 97151276
(6S)-4-(3-fluorophenyl)sulfonyl-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97191765
4-[(1-ethyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]benzonitrile
CID 97412488
(6R)-4-(benzenesulfonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 98789035
4-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylbenzonitrile
CID 102743888
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 120777230
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 81102847
(6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97150778
4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369485
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 97123528
4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile
CID 53176982

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile (CID 97125888) is 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[(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)c1ccc(C#N)cc1)CCN2C.
What is the InChIKey of 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile?
The InChIKey is ODPGSEIRZMZKEP-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)16-5-3-15(13-19)4-6-16/h3-6H,7-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile?
4-[[(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 4-[[(6S)-1,10-dimethyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 97125888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).