(3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile

C21H19ClN2O2S — CID 25243419

IUPAC(3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile
SMILESN#C[C@@]12C=CCC[C@@H]1CN(S(=O)(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O2S/c22-18-11-9-16(10-12-18)20-21(15-23)13-5-4-6-17(21)14-24(20)27(25,26)19-7-2-1-3-8-19/h1-3,5,7-13,17,20H,4,6,14H2/t17-,20+,21+/m1/s1
InChIKeyRFSUEJGKHHQYGK-QMMLZNLJSA-N
MW398.92 g/mol
LogP4.56
Rot. Bonds3

About (3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile

(3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile (PubChem CID 25243419) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is (3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile.

Molecular Properties

Compound Name(3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile
PubChem CID25243419
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name(3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile
SMILESN#C[C@@]12C=CCC[C@@H]1CN(S(=O)(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O2S/c22-18-11-9-16(10-12-18)20-21(15-23)13-5-4-6-17(21)14-24(20)27(25,26)19-7-2-1-3-8-19/h1-3,5,7-13,17,20H,4,6,14H2/t17-,20+,21+/m1/s1
InChIKeyRFSUEJGKHHQYGK-QMMLZNLJSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7aS)-2-(benzenesulfonyl)-4-(4-chlorophenyl)-3,4,5,7a-tetrahydro-1H-isoindole-3a-carbonitrile
CID 46703279
(2S)-1-(benzenesulfonyl)-2-(chloromethyl)aziridine
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(2S,3S)-2-(4-chlorophenyl)-3-ethyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
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2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
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CID 16655996
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325
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CID 90595145
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591648
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
CID 10424403

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile?
The IUPAC name of (3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile (CID 25243419) is (3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile.
What is the SMILES notation for (3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile?
The canonical SMILES for (3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile is N#C[C@@]12C=CCC[C@@H]1CN(S(=O)(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile?
The InChIKey is RFSUEJGKHHQYGK-QMMLZNLJSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-18-11-9-16(10-12-18)20-21(15-23)13-5-4-6-17(21)14-24(20)27(25,26)19-7-2-1-3-8-19/h1-3,5,7-13,17,20H,4,6,14H2/t17-,20+,21+/m1/s1.
What are the key properties of (3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile?
(3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile has a molecular weight of 398.92 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aS)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3,6,7,7a-tetrahydro-1H-isoindole-3a-carbonitrile is sourced from PubChem (CID 25243419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).