(2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

C14H18FNO3S — CID 97369329

IUPAC(2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESC[C@H]1C[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]2O1
InChIInChI=1S/C14H18FNO3S/c1-10-8-11-9-16(7-6-14(11)19-10)20(17,18)13-4-2-12(15)3-5-13/h2-5,10-11,14H,6-9H2,1H3/t10-,11-,14-/m0/s1
InChIKeyXWAIUVYYUAAQEB-MJVIPROJSA-N
MW299.37 g/mol
LogP2.01
Rot. Bonds2

About (2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

(2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (PubChem CID 97369329) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.

Molecular Properties

Compound Name(2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
PubChem CID97369329
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name(2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESC[C@H]1C[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]2O1
InChIInChI=1S/C14H18FNO3S/c1-10-8-11-9-16(7-6-14(11)19-10)20(17,18)13-4-2-12(15)3-5-13/h2-5,10-11,14H,6-9H2,1H3/t10-,11-,14-/m0/s1
InChIKeyXWAIUVYYUAAQEB-MJVIPROJSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The IUPAC name of (2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (CID 97369329) is (2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.
What is the SMILES notation for (2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The canonical SMILES for (2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is C[C@H]1C[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]2O1.
What is the InChIKey of (2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The InChIKey is XWAIUVYYUAAQEB-MJVIPROJSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-10-8-11-9-16(7-6-14(11)19-10)20(17,18)13-4-2-12(15)3-5-13/h2-5,10-11,14H,6-9H2,1H3/t10-,11-,14-/m0/s1.
What are the key properties of (2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
(2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine has a molecular weight of 299.37 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-5-(4-fluorophenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is sourced from PubChem (CID 97369329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).