(3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C15H22N2O2S — CID 97386423

IUPAC(3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CS(=O)(=O)N2CC[C@H]3[C@H]2CCN3C)cc1
InChIInChI=1S/C15H22N2O2S/c1-12-3-5-13(6-4-12)11-20(18,19)17-10-8-14-15(17)7-9-16(14)2/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyFQNCLERPRYNHBV-LSDHHAIUSA-N
MW294.42 g/mol
LogP1.60
Rot. Bonds3

About (3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97386423) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97386423
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCc1ccc(CS(=O)(=O)N2CC[C@H]3[C@H]2CCN3C)cc1
InChIInChI=1S/C15H22N2O2S/c1-12-3-5-13(6-4-12)11-20(18,19)17-10-8-14-15(17)7-9-16(14)2/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyFQNCLERPRYNHBV-LSDHHAIUSA-N
XLogP1.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97386423) is (3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is Cc1ccc(CS(=O)(=O)N2CC[C@H]3[C@H]2CCN3C)cc1.
What is the InChIKey of (3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is FQNCLERPRYNHBV-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-12-3-5-13(6-4-12)11-20(18,19)17-10-8-14-15(17)7-9-16(14)2/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 294.42 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97386423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).