(1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole

C21H29NO2S — CID 102215498

IUPAC(1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole
SMILESC/C1=C2\CN(S(=O)(=O)c3ccc(C)cc3)[C@H](C(C)C)[C@H]2CC/C=C\C1
InChIInChI=1S/C21H29NO2S/c1-15(2)21-19-9-7-5-6-8-17(4)20(19)14-22(21)25(23,24)18-12-10-16(3)11-13-18/h5-6,10-13,15,19,21H,7-9,14H2,1-4H3/b6-5-,20-17-/t19-,21+/m0/s1
InChIKeyMFWCJAKLFWIRLL-RGDPPEJLSA-N
MW359.54 g/mol
LogP4.70
Rot. Bonds3

About (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole

(1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole (PubChem CID 102215498) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole.

Molecular Properties

Compound Name(1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole
PubChem CID102215498
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name(1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole
SMILESC/C1=C2\CN(S(=O)(=O)c3ccc(C)cc3)[C@H](C(C)C)[C@H]2CC/C=C\C1
InChIInChI=1S/C21H29NO2S/c1-15(2)21-19-9-7-5-6-8-17(4)20(19)14-22(21)25(23,24)18-12-10-16(3)11-13-18/h5-6,10-13,15,19,21H,7-9,14H2,1-4H3/b6-5-,20-17-/t19-,21+/m0/s1
InChIKeyMFWCJAKLFWIRLL-RGDPPEJLSA-N
XLogP4.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole?
The IUPAC name of (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole (CID 102215498) is (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole.
What is the SMILES notation for (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole?
The canonical SMILES for (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole is C/C1=C2\CN(S(=O)(=O)c3ccc(C)cc3)[C@H](C(C)C)[C@H]2CC/C=C\C1.
What is the InChIKey of (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole?
The InChIKey is MFWCJAKLFWIRLL-RGDPPEJLSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-15(2)21-19-9-7-5-6-8-17(4)20(19)14-22(21)25(23,24)18-12-10-16(3)11-13-18/h5-6,10-13,15,19,21H,7-9,14H2,1-4H3/b6-5-,20-17-/t19-,21+/m0/s1.
What are the key properties of (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole?
(1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole has a molecular weight of 359.54 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aE,6Z,9aS)-4-methyl-2-(4-methylphenyl)sulfonyl-1-propan-2-yl-1,3,5,8,9,9a-hexahydrocycloocta[c]pyrrole is sourced from PubChem (CID 102215498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).