(3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C17H25NO4S — CID 135107295

IUPAC(3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(S(=O)(=O)c3ccccc3OC)C[C@@H]21
InChIInChI=1S/C17H25NO4S/c1-3-17(19)10-6-7-13-11-18(12-14(13)17)23(20,21)16-9-5-4-8-15(16)22-2/h4-5,8-9,13-14,19H,3,6-7,10-12H2,1-2H3/t13-,14+,17-/m1/s1
InChIKeyYSDUDMBNNBPJHO-JKIFEVAISA-N
MW339.46 g/mol
LogP2.26
Rot. Bonds4

About (3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135107295) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135107295
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(S(=O)(=O)c3ccccc3OC)C[C@@H]21
InChIInChI=1S/C17H25NO4S/c1-3-17(19)10-6-7-13-11-18(12-14(13)17)23(20,21)16-9-5-4-8-15(16)22-2/h4-5,8-9,13-14,19H,3,6-7,10-12H2,1-2H3/t13-,14+,17-/m1/s1
InChIKeyYSDUDMBNNBPJHO-JKIFEVAISA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135107295) is (3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@@]1(O)CCC[C@@H]2CN(S(=O)(=O)c3ccccc3OC)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is YSDUDMBNNBPJHO-JKIFEVAISA-N. The full InChI is InChI=1S/C17H25NO4S/c1-3-17(19)10-6-7-13-11-18(12-14(13)17)23(20,21)16-9-5-4-8-15(16)22-2/h4-5,8-9,13-14,19H,3,6-7,10-12H2,1-2H3/t13-,14+,17-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 339.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-ethyl-2-(2-methoxyphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135107295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).