(9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole

C22H25NO3S — CID 135018120

IUPAC(9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole
SMILESCCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2Cc2cccc(OC)c21
InChIInChI=1S/C22H25NO3S/c1-4-19-20-14-23(27(24,25)18-10-8-15(2)9-11-18)13-17(20)12-16-6-5-7-21(26-3)22(16)19/h5-11,17H,4,12-14H2,1-3H3/t17-/m0/s1
InChIKeyHAWWXCZBRIDOQQ-KRWDZBQOSA-N
MW383.51 g/mol
LogP4.04
Rot. Bonds4

About (9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole

(9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole (PubChem CID 135018120) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is (9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole.

Molecular Properties

Compound Name(9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole
PubChem CID135018120
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name(9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole
SMILESCCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2Cc2cccc(OC)c21
InChIInChI=1S/C22H25NO3S/c1-4-19-20-14-23(27(24,25)18-10-8-15(2)9-11-18)13-17(20)12-16-6-5-7-21(26-3)22(16)19/h5-11,17H,4,12-14H2,1-3H3/t17-/m0/s1
InChIKeyHAWWXCZBRIDOQQ-KRWDZBQOSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole?
The IUPAC name of (9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole (CID 135018120) is (9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole.
What is the SMILES notation for (9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole?
The canonical SMILES for (9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole is CCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2Cc2cccc(OC)c21.
What is the InChIKey of (9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole?
The InChIKey is HAWWXCZBRIDOQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-4-19-20-14-23(27(24,25)18-10-8-15(2)9-11-18)13-17(20)12-16-6-5-7-21(26-3)22(16)19/h5-11,17H,4,12-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole?
(9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole has a molecular weight of 383.51 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-4-ethyl-5-methoxy-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole is sourced from PubChem (CID 135018120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).