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

C15H20FNO4S — CID 97388841

IUPAC(2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CC[C@H]3O[C@@H](C)C[C@H]3C2)cc1F
InChIInChI=1S/C15H20FNO4S/c1-10-7-11-9-17(6-5-14(11)21-10)22(18,19)12-3-4-15(20-2)13(16)8-12/h3-4,8,10-11,14H,5-7,9H2,1-2H3/t10-,11-,14+/m0/s1
InChIKeySECIHMLINZYVTP-COPLHBTASA-N
MW329.39 g/mol
LogP2.02
Rot. Bonds3

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

(2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (PubChem CID 97388841) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is (2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.

Molecular Properties

Compound Name(2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
PubChem CID97388841
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name(2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CC[C@H]3O[C@@H](C)C[C@H]3C2)cc1F
InChIInChI=1S/C15H20FNO4S/c1-10-7-11-9-17(6-5-14(11)21-10)22(18,19)12-3-4-15(20-2)13(16)8-12/h3-4,8,10-11,14H,5-7,9H2,1-2H3/t10-,11-,14+/m0/s1
InChIKeySECIHMLINZYVTP-COPLHBTASA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine with MolForge

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Related Compounds

(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583978
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 97369376
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(furan-2-ylmethylsulfonyl)pyrrolidine
CID 99873558
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The IUPAC name of (2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (CID 97388841) is (2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.
What is the SMILES notation for (2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The canonical SMILES for (2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is COc1ccc(S(=O)(=O)N2CC[C@H]3O[C@@H](C)C[C@H]3C2)cc1F.
What is the InChIKey of (2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The InChIKey is SECIHMLINZYVTP-COPLHBTASA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-10-7-11-9-17(6-5-14(11)21-10)22(18,19)12-3-4-15(20-2)13(16)8-12/h3-4,8,10-11,14H,5-7,9H2,1-2H3/t10-,11-,14+/m0/s1.
What are the key properties of (2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
(2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine has a molecular weight of 329.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is sourced from PubChem (CID 97388841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).