(3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C19H23N3O5S2 — CID 169128399

IUPAC(3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCn1ccnc1S(=O)(=O)C1C[C@H]2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C[C@@H]2C1
InChIInChI=1S/C19H23N3O5S2/c1-21-6-5-20-19(21)28(23,24)17-9-14-11-22(12-15(14)10-17)29(25,26)16-2-3-18-13(8-16)4-7-27-18/h2-3,5-6,8,14-15,17H,4,7,9-12H2,1H3/t14-,15-/m0/s1
InChIKeyICOQKMBZDFYFPG-GJZGRUSLSA-N
MW437.54 g/mol
LogP1.23
Rot. Bonds4

About (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 169128399) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID169128399
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Name(3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCn1ccnc1S(=O)(=O)C1C[C@H]2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C[C@@H]2C1
InChIInChI=1S/C19H23N3O5S2/c1-21-6-5-20-19(21)28(23,24)17-9-14-11-22(12-15(14)10-17)29(25,26)16-2-3-18-13(8-16)4-7-27-18/h2-3,5-6,8,14-15,17H,4,7,9-12H2,1H3/t14-,15-/m0/s1
InChIKeyICOQKMBZDFYFPG-GJZGRUSLSA-N
XLogP1.23
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
1-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]-2-ethylimidazole
CID 163350041
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980558
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
N-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]pyrimidin-4-amine
CID 126855226
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-pyridin-3-ylsulfonylpiperazine
CID 55627540
4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N,N-diethylpiperazine-1-sulfonamide
CID 55502979
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(2,2,2-trifluoroethoxy)azetidine
CID 121175640
1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine
CID 55681889
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde
CID 162360978

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 169128399) is (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Cn1ccnc1S(=O)(=O)C1C[C@H]2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is ICOQKMBZDFYFPG-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-21-6-5-20-19(21)28(23,24)17-9-14-11-22(12-15(14)10-17)29(25,26)16-2-3-18-13(8-16)4-7-27-18/h2-3,5-6,8,14-15,17H,4,7,9-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 437.54 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-(1-methylimidazol-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 169128399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).