(2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C16H20N4O3S — CID 97411881

IUPAC(2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3C[C@@H](c4n[nH]c(C)n4)O[C@@H]3C2)c1
InChIInChI=1S/C16H20N4O3S/c1-10-4-3-5-13(6-10)24(21,22)20-8-12-7-14(23-15(12)9-20)16-17-11(2)18-19-16/h3-6,12,14-15H,7-9H2,1-2H3,(H,17,18,19)/t12-,14-,15+/m0/s1
InChIKeyLYWMSNCIOGSCMJ-AEGPPILISA-N
MW348.43 g/mol
LogP1.57
Rot. Bonds3

About (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 97411881) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID97411881
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3C[C@@H](c4n[nH]c(C)n4)O[C@@H]3C2)c1
InChIInChI=1S/C16H20N4O3S/c1-10-4-3-5-13(6-10)24(21,22)20-8-12-7-14(23-15(12)9-20)16-17-11(2)18-19-16/h3-6,12,14-15H,7-9H2,1-2H3,(H,17,18,19)/t12-,14-,15+/m0/s1
InChIKeyLYWMSNCIOGSCMJ-AEGPPILISA-N
XLogP1.57
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 97411881) is (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1cccc(S(=O)(=O)N2C[C@@H]3C[C@@H](c4n[nH]c(C)n4)O[C@@H]3C2)c1.
What is the InChIKey of (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is LYWMSNCIOGSCMJ-AEGPPILISA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10-4-3-5-13(6-10)24(21,22)20-8-12-7-14(23-15(12)9-20)16-17-11(2)18-19-16/h3-6,12,14-15H,7-9H2,1-2H3,(H,17,18,19)/t12-,14-,15+/m0/s1.
What are the key properties of (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 348.43 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 97411881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).