1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine

C16H23FN2O3S — CID 98777307

IUPAC1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1OC[C@H]2CN(S(=O)(=O)c3cccc(F)c3)CC[C@H]21
InChIInChI=1S/C16H23FN2O3S/c1-18(2)10-16-15-6-7-19(9-12(15)11-22-16)23(20,21)14-5-3-4-13(17)8-14/h3-5,8,12,15-16H,6-7,9-11H2,1-2H3/t12-,15-,16+/m1/s1
InChIKeyYPHDXHBHJWPMMQ-WQVCFCJDSA-N
MW342.44 g/mol
LogP1.41
Rot. Bonds4

About 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine

1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine (PubChem CID 98777307) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
PubChem CID98777307
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1OC[C@H]2CN(S(=O)(=O)c3cccc(F)c3)CC[C@H]21
InChIInChI=1S/C16H23FN2O3S/c1-18(2)10-16-15-6-7-19(9-12(15)11-22-16)23(20,21)14-5-3-4-13(17)8-14/h3-5,8,12,15-16H,6-7,9-11H2,1-2H3/t12-,15-,16+/m1/s1
InChIKeyYPHDXHBHJWPMMQ-WQVCFCJDSA-N
XLogP1.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

1-[(1R,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
CID 97459772
1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155853585
1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
CID 97359979
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 63400843
1-(3-fluorophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984029
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
1-(3-fluorophenyl)sulfonyl-N,3-dimethylpiperidin-4-amine
CID 114498866
(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine
CID 63397711
1-[(1R,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 124805197
3-tert-butyl-5-[1-(3-fluorophenyl)sulfonylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110224431
1-(3-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981991

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine (CID 98777307) is 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine is CN(C)C[C@@H]1OC[C@H]2CN(S(=O)(=O)c3cccc(F)c3)CC[C@H]21.
What is the InChIKey of 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is YPHDXHBHJWPMMQ-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-18(2)10-16-15-6-7-19(9-12(15)11-22-16)23(20,21)14-5-3-4-13(17)8-14/h3-5,8,12,15-16H,6-7,9-11H2,1-2H3/t12-,15-,16+/m1/s1.
What are the key properties of 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 342.44 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 98777307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).