(3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile

C18H19N3O2S — CID 50900339

IUPAC(3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3[C@@H](C)[C@H](C#N)C(C#N)=C[C@@H]3C2)cc1
InChIInChI=1S/C18H19N3O2S/c1-12-3-5-16(6-4-12)24(22,23)21-10-15-7-14(8-19)17(9-20)13(2)18(15)11-21/h3-7,13,15,17-18H,10-11H2,1-2H3/t13-,15+,17-,18-/m0/s1
InChIKeyXAPBMVZLHNQWEV-DHXZDTOLSA-N
MW341.44 g/mol
LogP2.47
Rot. Bonds2

About (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile

(3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile (PubChem CID 50900339) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile
PubChem CID50900339
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3[C@@H](C)[C@H](C#N)C(C#N)=C[C@@H]3C2)cc1
InChIInChI=1S/C18H19N3O2S/c1-12-3-5-16(6-4-12)24(22,23)21-10-15-7-14(8-19)17(9-20)13(2)18(15)11-21/h3-7,13,15,17-18H,10-11H2,1-2H3/t13-,15+,17-,18-/m0/s1
InChIKeyXAPBMVZLHNQWEV-DHXZDTOLSA-N
XLogP2.47
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile with MolForge

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Related Compounds

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate
CID 10950935
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 21475417
2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
CID 132565865
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
3,5-dimethyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine;hydrochloride
CID 119980534
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
4-(4-chlorophenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369122
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile?
The IUPAC name of (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile (CID 50900339) is (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile.
What is the SMILES notation for (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile?
The canonical SMILES for (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile is Cc1ccc(S(=O)(=O)N2C[C@H]3[C@@H](C)[C@H](C#N)C(C#N)=C[C@@H]3C2)cc1.
What is the InChIKey of (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile?
The InChIKey is XAPBMVZLHNQWEV-DHXZDTOLSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12-3-5-16(6-4-12)24(22,23)21-10-15-7-14(8-19)17(9-20)13(2)18(15)11-21/h3-7,13,15,17-18H,10-11H2,1-2H3/t13-,15+,17-,18-/m0/s1.
What are the key properties of (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile?
(3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile has a molecular weight of 341.44 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5,6-dicarbonitrile is sourced from PubChem (CID 50900339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).