ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C22H27N3O4S — CID 154563638

IUPACethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(S(=O)(=O)c3cc(-n4cccn4)ccc3C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C22H27N3O4S/c1-4-29-22(26)21-16(3)6-8-17-13-24(14-19(17)21)30(27,28)20-12-18(9-7-15(20)2)25-11-5-10-23-25/h5-12,16-17,19,21H,4,13-14H2,1-3H3/t16-,17-,19-,21-/m0/s1
InChIKeyYTICCODHIZMYJW-VKRLORBYSA-N
MW429.54 g/mol
LogP2.80
Rot. Bonds5

About ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154563638) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154563638
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(S(=O)(=O)c3cc(-n4cccn4)ccc3C)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C22H27N3O4S/c1-4-29-22(26)21-16(3)6-8-17-13-24(14-19(17)21)30(27,28)20-12-18(9-7-15(20)2)25-11-5-10-23-25/h5-12,16-17,19,21H,4,13-14H2,1-3H3/t16-,17-,19-,21-/m0/s1
InChIKeyYTICCODHIZMYJW-VKRLORBYSA-N
XLogP2.80
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 154563638) is ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(S(=O)(=O)c3cc(-n4cccn4)ccc3C)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is YTICCODHIZMYJW-VKRLORBYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-29-22(26)21-16(3)6-8-17-13-24(14-19(17)21)30(27,28)20-12-18(9-7-15(20)2)25-11-5-10-23-25/h5-12,16-17,19,21H,4,13-14H2,1-3H3/t16-,17-,19-,21-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154563638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).