(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

C19H22N2O3S — CID 146237007

IUPAC(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(S(=O)(=O)c3ccccc3)CC[C@H]12
InChIInChI=1S/C19H22N2O3S/c1-18(2)16-9-10-21(25(23,24)15-7-5-4-6-8-15)13-19(16,3)11-14(12-20)17(18)22/h4-8,11,16H,9-10,13H2,1-3H3/t16-,19+/m1/s1
InChIKeyKKGAZBGFJLPOFJ-APWZRJJASA-N
MW358.46 g/mol
LogP2.76
Rot. Bonds2

About (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 146237007) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID146237007
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(S(=O)(=O)c3ccccc3)CC[C@H]12
InChIInChI=1S/C19H22N2O3S/c1-18(2)16-9-10-21(25(23,24)15-7-5-4-6-8-15)13-19(16,3)11-14(12-20)17(18)22/h4-8,11,16H,9-10,13H2,1-3H3/t16-,19+/m1/s1
InChIKeyKKGAZBGFJLPOFJ-APWZRJJASA-N
XLogP2.76
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile with MolForge

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Related Compounds

(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 146237103
(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187675
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138660422
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile
CID 53176982
4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 118308396
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (CID 146237007) is (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(S(=O)(=O)c3ccccc3)CC[C@H]12.
What is the InChIKey of (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is KKGAZBGFJLPOFJ-APWZRJJASA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-18(2)16-9-10-21(25(23,24)15-7-5-4-6-8-15)13-19(16,3)11-14(12-20)17(18)22/h4-8,11,16H,9-10,13H2,1-3H3/t16-,19+/m1/s1.
What are the key properties of (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 358.46 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 146237007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).