(3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole

C20H22FNO2S2 — CID 71734664

IUPAC(3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3[C@H](c4ccccc4F)SCC[C@@H]32)cc1
InChIInChI=1S/C20H22FNO2S2/c1-14-6-8-15(9-7-14)26(23,24)22-12-10-17-19(22)11-13-25-20(17)16-4-2-3-5-18(16)21/h2-9,17,19-20H,10-13H2,1H3/t17-,19+,20+/m1/s1
InChIKeyCBYRJXOSVGZOGI-HOJAQTOUSA-N
MW391.53 g/mol
LogP4.39
Rot. Bonds3

About (3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole

(3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole (PubChem CID 71734664) has the molecular formula C20H22FNO2S2 and a molecular weight of 391.53 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole
PubChem CID71734664
Molecular FormulaC20H22FNO2S2
Molecular Weight391.53 g/mol
Exact Mass391.11
IUPAC Name(3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CC[C@H]3[C@H](c4ccccc4F)SCC[C@@H]32)cc1
InChIInChI=1S/C20H22FNO2S2/c1-14-6-8-15(9-7-14)26(23,24)22-12-10-17-19(22)11-13-25-20(17)16-4-2-3-5-18(16)21/h2-9,17,19-20H,10-13H2,1H3/t17-,19+,20+/m1/s1
InChIKeyCBYRJXOSVGZOGI-HOJAQTOUSA-N
XLogP4.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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[(3aS,4S,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666076
[(3aS,4R,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole?
The IUPAC name of (3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole (CID 71734664) is (3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole.
What is the SMILES notation for (3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole?
The canonical SMILES for (3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole is Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@H](c4ccccc4F)SCC[C@@H]32)cc1.
What is the InChIKey of (3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole?
The InChIKey is CBYRJXOSVGZOGI-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H22FNO2S2/c1-14-6-8-15(9-7-14)26(23,24)22-12-10-17-19(22)11-13-25-20(17)16-4-2-3-5-18(16)21/h2-9,17,19-20H,10-13H2,1H3/t17-,19+,20+/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole?
(3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole has a molecular weight of 391.53 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole is sourced from PubChem (CID 71734664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).