(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C21H25NO4S — CID 11349724

IUPAC(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C21H25NO4S/c1-21(2)25-19-14-22(13-16-9-5-3-6-10-16)18(20(19)26-21)15-27(23,24)17-11-7-4-8-12-17/h3-12,18-20H,13-15H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeyHIROCLZMDUAMNE-SLFFLAALSA-N
MW387.50 g/mol
LogP2.86
Rot. Bonds5

About (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 11349724) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID11349724
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C21H25NO4S/c1-21(2)25-19-14-22(13-16-9-5-3-6-10-16)18(20(19)26-21)15-27(23,24)17-11-7-4-8-12-17/h3-12,18-20H,13-15H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeyHIROCLZMDUAMNE-SLFFLAALSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 11349724) is (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@H]2CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is HIROCLZMDUAMNE-SLFFLAALSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-21(2)25-19-14-22(13-16-9-5-3-6-10-16)18(20(19)26-21)15-27(23,24)17-11-7-4-8-12-17/h3-12,18-20H,13-15H2,1-2H3/t18-,19-,20+/m0/s1.
What are the key properties of (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 387.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-(benzenesulfonylmethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 11349724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).