(3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

C26H32N2O2S — CID 44560542

IUPAC(3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(Cc1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C26H32N2O2S/c29-31(30,20-22-6-2-1-3-7-22)28-18-24-12-13-25(26(24)19-28)23-10-8-21(9-11-23)14-17-27-15-4-5-16-27/h1-3,6-11,13,24,26H,4-5,12,14-20H2/t24-,26+/m0/s1
InChIKeyRLAIGUGLSKRKCK-AZGAKELHSA-N
MW436.62 g/mol
LogP4.19
Rot. Bonds7

About (3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

(3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (PubChem CID 44560542) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is (3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
PubChem CID44560542
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Name(3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(Cc1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C26H32N2O2S/c29-31(30,20-22-6-2-1-3-7-22)28-18-24-12-13-25(26(24)19-28)23-10-8-21(9-11-23)14-17-27-15-4-5-16-27/h1-3,6-11,13,24,26H,4-5,12,14-20H2/t24-,26+/m0/s1
InChIKeyRLAIGUGLSKRKCK-AZGAKELHSA-N
XLogP4.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (CID 44560542) is (3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(Cc1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is RLAIGUGLSKRKCK-AZGAKELHSA-N. The full InChI is InChI=1S/C26H32N2O2S/c29-31(30,20-22-6-2-1-3-7-22)28-18-24-12-13-25(26(24)19-28)23-10-8-21(9-11-23)14-17-27-15-4-5-16-27/h1-3,6-11,13,24,26H,4-5,12,14-20H2/t24-,26+/m0/s1.
What are the key properties of (3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 436.62 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-benzylsulfonyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 44560542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).