(3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H17BrN2O3S — CID 120714047

IUPAC(3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1cc(Br)cc2c1OCC2)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H17BrN2O3S/c15-12-3-9-1-2-20-14(9)13(4-12)21(18,19)17-7-10-5-16-6-11(10)8-17/h3-4,10-11,16H,1-2,5-8H2/t10-,11+
InChIKeyWPZMSFBVTDFQND-PHIMTYICSA-N
MW373.27 g/mol
LogP1.22
Rot. Bonds2

About (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120714047) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120714047
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name(3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1cc(Br)cc2c1OCC2)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H17BrN2O3S/c15-12-3-9-1-2-20-14(9)13(4-12)21(18,19)17-7-10-5-16-6-11(10)8-17/h3-4,10-11,16H,1-2,5-8H2/t10-,11+
InChIKeyWPZMSFBVTDFQND-PHIMTYICSA-N
XLogP1.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120714047) is (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=S(=O)(c1cc(Br)cc2c1OCC2)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is WPZMSFBVTDFQND-PHIMTYICSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c15-12-3-9-1-2-20-14(9)13(4-12)21(18,19)17-7-10-5-16-6-11(10)8-17/h3-4,10-11,16H,1-2,5-8H2/t10-,11+.
What are the key properties of (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 373.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120714047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).