(3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile

C21H19ClN2O2S — CID 46703279

IUPAC(3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile
SMILESN#C[C@]12CN(S(=O)(=O)c3ccccc3)C[C@H]1C=CC[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O2S/c22-18-11-9-16(10-12-18)20-8-4-5-17-13-24(15-21(17,20)14-23)27(25,26)19-6-2-1-3-7-19/h1-7,9-12,17,20H,8,13,15H2/t17-,20-,21+/m1/s1
InChIKeyJOOGPRWMTZDWTA-UIFIKXQLSA-N
MW398.92 g/mol
LogP4.21
Rot. Bonds3

About (3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile

(3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile (PubChem CID 46703279) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is (3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile.

Molecular Properties

Compound Name(3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile
PubChem CID46703279
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name(3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile
SMILESN#C[C@]12CN(S(=O)(=O)c3ccccc3)C[C@H]1C=CC[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O2S/c22-18-11-9-16(10-12-18)20-8-4-5-17-13-24(15-21(17,20)14-23)27(25,26)19-6-2-1-3-7-19/h1-7,9-12,17,20H,8,13,15H2/t17-,20-,21+/m1/s1
InChIKeyJOOGPRWMTZDWTA-UIFIKXQLSA-N
XLogP4.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile?
The IUPAC name of (3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile (CID 46703279) is (3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile.
What is the SMILES notation for (3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile?
The canonical SMILES for (3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile is N#C[C@]12CN(S(=O)(=O)c3ccccc3)C[C@H]1C=CC[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile?
The InChIKey is JOOGPRWMTZDWTA-UIFIKXQLSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-18-11-9-16(10-12-18)20-8-4-5-17-13-24(15-21(17,20)14-23)27(25,26)19-6-2-1-3-7-19/h1-7,9-12,17,20H,8,13,15H2/t17-,20-,21+/m1/s1.
What are the key properties of (3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile?
(3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile has a molecular weight of 398.92 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile is sourced from PubChem (CID 46703279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).