(3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole

C31H35NO2S — CID 101255729

IUPAC(3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole
SMILESC=C1c2ccccc2[C@H](c2ccccc2)[C@H]2CN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H](C(C)C)[C@H]12
InChIInChI=1S/C31H35NO2S/c1-19(2)30-28-23(6)25-14-10-11-15-26(25)29(24-12-8-7-9-13-24)27(28)18-32(30)35(33,34)31-21(4)16-20(3)17-22(31)5/h7-17,19,27-30H,6,18H2,1-5H3/t27-,28+,29-,30-/m0/s1
InChIKeyKFODEHYYTOSZEU-XJYHXZFBSA-N
MW485.69 g/mol
LogP6.73
Rot. Bonds4

About (3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole

(3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole (PubChem CID 101255729) has the molecular formula C31H35NO2S and a molecular weight of 485.69 g/mol. Its IUPAC name is (3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole.

Molecular Properties

Compound Name(3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole
PubChem CID101255729
Molecular FormulaC31H35NO2S
Molecular Weight485.69 g/mol
Exact Mass485.24
IUPAC Name(3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole
SMILESC=C1c2ccccc2[C@H](c2ccccc2)[C@H]2CN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H](C(C)C)[C@H]12
InChIInChI=1S/C31H35NO2S/c1-19(2)30-28-23(6)25-14-10-11-15-26(25)29(24-12-8-7-9-13-24)27(28)18-32(30)35(33,34)31-21(4)16-20(3)17-22(31)5/h7-17,19,27-30H,6,18H2,1-5H3/t27-,28+,29-,30-/m0/s1
InChIKeyKFODEHYYTOSZEU-XJYHXZFBSA-N
XLogP6.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine
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(2S,4R)-2-(2-methylpropyl)-4-(1-phenylethenyl)-1-(2,4,6-trimethylphenyl)sulfonylazetidine
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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole?
The IUPAC name of (3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole (CID 101255729) is (3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole.
What is the SMILES notation for (3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole?
The canonical SMILES for (3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole is C=C1c2ccccc2[C@H](c2ccccc2)[C@H]2CN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H](C(C)C)[C@H]12.
What is the InChIKey of (3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole?
The InChIKey is KFODEHYYTOSZEU-XJYHXZFBSA-N. The full InChI is InChI=1S/C31H35NO2S/c1-19(2)30-28-23(6)25-14-10-11-15-26(25)29(24-12-8-7-9-13-24)27(28)18-32(30)35(33,34)31-21(4)16-20(3)17-22(31)5/h7-17,19,27-30H,6,18H2,1-5H3/t27-,28+,29-,30-/m0/s1.
What are the key properties of (3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole?
(3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole has a molecular weight of 485.69 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole is sourced from PubChem (CID 101255729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).